(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

C16H24O3 — CID 155012088

IUPAC(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC1(OC(=O)CC2CC3C=CC2C3O)CCCCC1
InChIInChI=1S/C16H24O3/c1-16(7-3-2-4-8-16)19-14(17)10-12-9-11-5-6-13(12)15(11)18/h5-6,11-13,15,18H,2-4,7-10H2,1H3
InChIKeySZOTVEGRWHAOAD-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.83
Rot. Bonds3

About (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 155012088) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID155012088
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC1(OC(=O)CC2CC3C=CC2C3O)CCCCC1
InChIInChI=1S/C16H24O3/c1-16(7-3-2-4-8-16)19-14(17)10-12-9-11-5-6-13(12)15(11)18/h5-6,11-13,15,18H,2-4,7-10H2,1H3
InChIKeySZOTVEGRWHAOAD-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 155012088) is (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is CC1(OC(=O)CC2CC3C=CC2C3O)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is SZOTVEGRWHAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-16(7-3-2-4-8-16)19-14(17)10-12-9-11-5-6-13(12)15(11)18/h5-6,11-13,15,18H,2-4,7-10H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
(1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 264.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 155012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).