(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate

C16H24O2 — CID 155045374

IUPAC(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate
SMILESCC1(OC(=O)CC23C=CC(CC2)C3)CCCCC1
InChIInChI=1S/C16H24O2/c1-15(7-3-2-4-8-15)18-14(17)12-16-9-5-13(11-16)6-10-16/h5,9,13H,2-4,6-8,10-12H2,1H3
InChIKeyCUHJYSCFPXJOGU-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.00
Rot. Bonds3

About (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate

(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate (PubChem CID 155045374) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate
PubChem CID155045374
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate
SMILESCC1(OC(=O)CC23C=CC(CC2)C3)CCCCC1
InChIInChI=1S/C16H24O2/c1-15(7-3-2-4-8-15)18-14(17)12-16-9-5-13(11-16)6-10-16/h5,9,13H,2-4,6-8,10-12H2,1H3
InChIKeyCUHJYSCFPXJOGU-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate?
The IUPAC name of (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate (CID 155045374) is (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate?
The canonical SMILES for (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate is CC1(OC(=O)CC23C=CC(CC2)C3)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate?
The InChIKey is CUHJYSCFPXJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(7-3-2-4-8-15)18-14(17)12-16-9-5-13(11-16)6-10-16/h5,9,13H,2-4,6-8,10-12H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate?
(1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate has a molecular weight of 248.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(1-bicyclo[2.2.1]hept-2-enyl)acetate is sourced from PubChem (CID 155045374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).