2-(4-propylidenecyclohexyl)acetate

C11H17O2- — CID 18787857

IUPAC2-(4-propylidenecyclohexyl)acetate
SMILESCCC=C1CCC(CC(=O)[O-])CC1
InChIInChI=1S/C11H18O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h3,10H,2,4-8H2,1H3,(H,12,13)/p-1/b9-3-
InChIKeyWZZMGMMLKRPTJB-OQFOIZHKSA-M
MW181.25 g/mol
LogP1.65
Rot. Bonds3

About 2-(4-propylidenecyclohexyl)acetate

2-(4-propylidenecyclohexyl)acetate (PubChem CID 18787857) has the molecular formula C11H17O2- and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-(4-propylidenecyclohexyl)acetate.

Molecular Properties

Compound Name2-(4-propylidenecyclohexyl)acetate
PubChem CID18787857
Molecular FormulaC11H17O2-
Molecular Weight181.25 g/mol
Exact Mass181.12
IUPAC Name2-(4-propylidenecyclohexyl)acetate
SMILESCCC=C1CCC(CC(=O)[O-])CC1
InChIInChI=1S/C11H18O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h3,10H,2,4-8H2,1H3,(H,12,13)/p-1/b9-3-
InChIKeyWZZMGMMLKRPTJB-OQFOIZHKSA-M
XLogP1.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076
1-(2-bromoethyl)-4-propylidenecyclohexane
CID 18787862
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
2-(4-ethylcyclohexylidene)ethanamine
CID 63970724
3-propylidenecyclopentan-1-amine
CID 79876230
(4E)-4-propylidenecyclohexane-1,2-diol
CID 68778200
2-(4-propylcyclohexylidene)ethanamine
CID 63969880
(3Z)-1-methyl-3-propylidenecyclopentane
CID 144536317
1-ethyl-4-(nitromethylidene)cyclohexane
CID 165449323
2-(4-ethylcycloheptylidene)ethanamine
CID 77055408
triphenyl-[2-(4-propylidenecyclohexyl)ethyl]phosphanium
CID 18787860
but-1-ene;propylidenecyclopropane
CID 23054525

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylidenecyclohexyl)acetate?
The IUPAC name of 2-(4-propylidenecyclohexyl)acetate (CID 18787857) is 2-(4-propylidenecyclohexyl)acetate.
What is the SMILES notation for 2-(4-propylidenecyclohexyl)acetate?
The canonical SMILES for 2-(4-propylidenecyclohexyl)acetate is CCC=C1CCC(CC(=O)[O-])CC1.
What is the InChIKey of 2-(4-propylidenecyclohexyl)acetate?
The InChIKey is WZZMGMMLKRPTJB-OQFOIZHKSA-M. The full InChI is InChI=1S/C11H18O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h3,10H,2,4-8H2,1H3,(H,12,13)/p-1/b9-3-.
What are the key properties of 2-(4-propylidenecyclohexyl)acetate?
2-(4-propylidenecyclohexyl)acetate has a molecular weight of 181.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylidenecyclohexyl)acetate is sourced from PubChem (CID 18787857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).