methyl 2-prop-2-enylcyclohexane-1-carboxylate

C11H18O2 — CID 557280

IUPACmethyl 2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCCCC1C(=O)OC
InChIInChI=1S/C11H18O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3,9-10H,1,4-8H2,2H3
InChIKeyOHTGEWSTPCSTMW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About methyl 2-prop-2-enylcyclohexane-1-carboxylate

methyl 2-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 557280) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-prop-2-enylcyclohexane-1-carboxylate
PubChem CID557280
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCCCC1C(=O)OC
InChIInChI=1S/C11H18O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3,9-10H,1,4-8H2,2H3
InChIKeyOHTGEWSTPCSTMW-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-prop-2-enylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Methyl 2-(cyclohex-2-en-1-yl)acetate
CID 557150
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
Methyl bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 296932
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Methyl 9-(6-propyl-3-cyclohexenyl)-8-nonenoate
CID 53874528
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
CID 5324912
methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10909925

Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-prop-2-enylcyclohexane-1-carboxylate (CID 557280) is methyl 2-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-prop-2-enylcyclohexane-1-carboxylate is C=CCC1CCCCC1C(=O)OC.
What is the InChIKey of methyl 2-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is OHTGEWSTPCSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of methyl 2-prop-2-enylcyclohexane-1-carboxylate?
methyl 2-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 557280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).