benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate

C18H22O3 — CID 139435565

IUPACbenzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESC=C1CCCCC1(CC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O3/c1-14-8-6-7-11-18(14,12-15(2)19)17(20)21-13-16-9-4-3-5-10-16/h3-5,9-10H,1,6-8,11-13H2,2H3
InChIKeySEMPKOMGEJXWQZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.83
Rot. Bonds5

About benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate

benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 139435565) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID139435565
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebenzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
SMILESC=C1CCCCC1(CC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O3/c1-14-8-6-7-11-18(14,12-15(2)19)17(20)21-13-16-9-4-3-5-10-16/h3-5,9-10H,1,6-8,11-13H2,2H3
InChIKeySEMPKOMGEJXWQZ-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435567
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate
CID 146233710
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate (CID 139435565) is benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate is C=C1CCCCC1(CC(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is SEMPKOMGEJXWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-14-8-6-7-11-18(14,12-15(2)19)17(20)21-13-16-9-4-3-5-10-16/h3-5,9-10H,1,6-8,11-13H2,2H3.
What are the key properties of benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate?
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139435565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).