Methyl 8-(2-octylcyclopropyl)octanoate

PubChem CID: 543406

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Compound Synonyms	Methyl 8-(2-octylcyclopropyl)octanoate, Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, 10152-62-2, Methyl dihydrosterculate, Methyl cis-9,10-methyleneoctadecanoate, Compound NP-021799, SCHEMBL2505317, DTXSID20337562, WKDUVICSOMXTKJ-UHFFFAOYSA-N, methyl 9,10-methylene-octadecanoate, AKOS030592840, Methyl 8-(2-octylcyclopropyl)octanoate #, PD077084
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CC1
Np Classifier Class	Carbocyclic fatty acids
Deep Smiles	CCCCCCCCCCC3CCCCCCCC=O)OC
Heavy Atom Count	22.0
Classyfire Class	Fatty acyls
Scaffold Graph Node Level	C1CC1
Classyfire Subclass	Fatty acid esters
Isotope Atom Count	0.0
Molecular Complexity	275.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	methyl 8-(2-octylcyclopropyl)octanoate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	8.3
Gsk 4 400 Rule	False
Molecular Formula	C20H38O2
Scaffold Graph Node Bond Level	C1CC1
Prediction Swissadme	0.0
Inchi Key	WKDUVICSOMXTKJ-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.95
Logs	-6.89
Rotatable Bond Count	16.0
Logd	4.756
Synonyms	methyl dihydrosterculate
Esol Class	Moderately soluble
Functional Groups	COC(C)=O
Compound Name	Methyl 8-(2-octylcyclopropyl)octanoate
Prediction Hob Swissadme	0.0
Exact Mass	310.287
Formal Charge	0.0
Monoisotopic Mass	310.287
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	310.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-5.9508364
Inchi	InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3
Smiles	CCCCCCCCC1CC1CCCCCCCC(=O)OC
Nring	1.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Fatty Acids and Conjugates

1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
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80. Outgoing r'ship FOUND_IN to/from Victoria Regia (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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Methyl 8-(2-octylcyclopropyl)octanoate

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Phytochemical Properties

Associated Connections 81

Plant Connections 81