3,5-Dimethylcyclohex-2-en-1-one

PubChem CID: 14291

Connections displayed (default: 10).

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Compound Synonyms	3,5-Dimethyl-2-cyclohexen-1-one, 1123-09-7, 3,5-Dimethylcyclohex-2-en-1-one, 2-Cyclohexen-1-one, 3,5-dimethyl-, EINECS 214-369-2, AI3-21772, DTXSID20870848, NSC 845, NSC 10113, 2-Cyclohexen-1-one,5-dimethyl-, NSC845, 3,5-Dimethyl-2-cyclohexene-1-one, MFCD00001583, 3,5-dimethylcyclohexenone, 3,5-dimethyl-2-cyclohexenone, SCHEMBL1042381, DTXCID70818533, NSC-845, BAA12309, NSC10113, 3,5-dimethyl-cyclohex-2-en-1-one, NSC-10113, AKOS015917649, BS-52097, 3,5-Dimethyl-2-cyclohexen-1-one, 98%, CS-0218032, NS00045280, EN300-98240, E78362, 214-369-2
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCCCC1
Np Classifier Class	Menthane monoterpenoids
Deep Smiles	CCCC=CC=O)C6)))C
Heavy Atom Count	9.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC1CCCCC1
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	156.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3,5-dimethylcyclohex-2-en-1-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organic oxygen compounds
Xlogp	1.2
Gsk 4 400 Rule	True
Molecular Formula	C8H12O
Scaffold Graph Node Bond Level	O=C1C=CCCC1
Prediction Swissadme	0.0
Inchi Key	NOQKKFBBAODEHN-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.625
Logs	-1.33
Rotatable Bond Count	0.0
Logd	0.861
Synonyms	3,5-dimethyl-2-cyclohexen-1-one
Esol Class	Very soluble
Functional Groups	CC(=O)C=C(C)C
Compound Name	3,5-Dimethylcyclohex-2-en-1-one
Prediction Hob Swissadme	0.0
Exact Mass	124.089
Formal Charge	0.0
Monoisotopic Mass	124.089
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	124.18
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-1.3974346
Inchi	InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3
Smiles	CC1CC(=CC(=O)C1)C
Nring	1.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Monoterpenoids

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4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385
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11. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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51. Outgoing r'ship FOUND_IN to/from Xanthium Indicum (Plant) Rel Props:Reference:

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3,5-Dimethylcyclohex-2-en-1-one

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Phytochemical Properties

Associated Connections 51

Plant Connections 51