2-Heptenoic acid

PubChem CID: 5282709

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Compound Synonyms	2-HEPTENOIC ACID, 18999-28-5, Hept-2-enoic acid, (E)-Hept-2-enoic acid, 10352-88-2, trans-2-Heptenoic acid, (E)-2-heptenoic acid, 2-Heptenoic acid, (2E)-, 2-Heptenoic acid, trans-, alpha-heptenoic acid, 2-Heptenoic acid, (E)-, 3-(n-butyl)acrylic acid, Hept-2-ensaeure, (2E)-hept-2-enoic acid, Hept-2t-ensaeure, EINECS 242-738-8, hept-2t-enoic acid, 1IB74EZ67V, alpha.beta-Heptensaeure, trans-Hept-2-ensaeure, trans-hept-2-enoic acid, C7:1, n-5 trans, EINECS 233-769-8, 7:1, n-5 trans, (2E)-2-Heptenoic acid, (1-hexenyl)carboxylic acid, NSC-244947, E-2-HEPTENOIC ACID, trans-acide heptene-2-oique, alpha-Hexylen-alpha-carbonsaeure, FEMA NO. 3920, 2-Heptenoic acid (contains 3-Heptenoic acid), CHEBI:36152, CHEBI:38364, YURNCBVQZBJDAJ-AATRIKPKSA-, KZ9306E71N, C7:1n-5, (E)-2-HEPTENOIC ACID [FHFI], NSC 244947, C7:1, n-5, 7:1, n-5, MFCD00014019, UNII-1IB74EZ67V, 2-Heptenic acid, (E)-heptenoic acid, (E)-Hept-2-enoicacid, 3-BUTYLACRYLIC ACID, Hex-1-ene-1-carboxylic acid, SCHEMBL193588, UNII-KZ9306E71N, (+/-)-(E)-heptenoic acid, CHEMBL5273229, DTXSID80893639, LMFA01030012, NSC244947, AKOS004908024, AKOS025311177, HY-W107869, AS-75723, CS-0161412, H0426, NS00086948, EN300-1826913, Q27117581, 233-769-8, 242-738-8
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Np Classifier Class	Unsaturated fatty acids
Deep Smiles	CCCC/C=C/C=O)O
Heavy Atom Count	9.0
Classyfire Class	Fatty acyls
Description	Flavouring ingredient
Classyfire Subclass	Fatty acids and conjugates
Isotope Atom Count	0.0
Molecular Complexity	105.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	(E)-hept-2-enoic acid
Prediction Hob	1.0
Class	Fatty Acyls
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	2.1
Superclass	Lipids and lipid-like molecules
Subclass	Fatty acids and conjugates
Gsk 4 400 Rule	True
Molecular Formula	C7H12O2
Prediction Swissadme	0.0
Inchi Key	YURNCBVQZBJDAJ-AATRIKPKSA-N
Silicos It Class	Soluble
Fcsp3	0.5714285714285714
Logs	-1.397
Rotatable Bond Count	4.0
State	liquid
Logd	1.24
Synonyms	(2E)-2-Heptenoic acid, (2E)-Hept-2-enoic acid, (e)-2-Heptenoate, (e)-Hept-2-enoate, (E)-Hept-2-enoic acid, 2-Heptenoic acid, (E)-, 2-Heptenoic acid, trans-, 7:1, N-5 trans, alpha-Heptenoic acid, C7:1, N-5 trans, FEMA 3920, Hept-2t-enoate, Hept-2t-enoic acid, Hept-2t-ensaeure, trans-2-Heptenoic acid, trans-acide heptene-2-oique, trans-Hept-2-enoate, trans-Hept-2-enoic acid, trans-Hept-2-ensaeure, (e)-2-Heptenoic acid, trans-2-Heptenoate, 2-Heptenoate, (e)-Hept-2-enoic acid, 2-Heptenic acid, Hept-2-enoic acid, Hex-1-ene-1-carboxylic acid, a-Heptenoate, a-Heptenoic acid, alpha-Heptenoate, Α-heptenoate, Α-heptenoic acid, 2-heptenoic acid, trans-hept-2-enoic acid
Esol Class	Very soluble
Functional Groups	C/C=C/C(=O)O
Compound Name	2-Heptenoic acid
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	128.084
Formal Charge	0.0
Monoisotopic Mass	128.084
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	128.169
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	1.0
Molecular Framework	Aliphatic acyclic compounds
Lipinski Rule Of 5	True
Esol	-1.7125601999999998
Inchi	InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
Smiles	CCCC/C=C/C(=O)O
Nring	0.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Taxonomy Direct Parent	Medium-chain fatty acids
Np Classifier Superclass	Fatty Acids and Conjugates

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55. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
56. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029

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2-Heptenoic acid

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Phytochemical Properties

Associated Connections 56

Plant Connections 56