[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate

C17H30O2 — CID 138665666

IUPAC[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate
SMILESCCCC(C)(C)C(OC(C)=O)C1CC=C(C)C[C@@H]1C
InChIInChI=1S/C17H30O2/c1-7-10-17(5,6)16(19-14(4)18)15-9-8-12(2)11-13(15)3/h8,13,15-16H,7,9-11H2,1-6H3/t13-,15?,16?/m0/s1
InChIKeyBYDVRJWQHNVHHB-JEYLPNPQSA-N
MW266.43 g/mol
LogP4.74
Rot. Bonds5

About [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate

[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate (PubChem CID 138665666) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate.

Molecular Properties

Compound Name[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate
PubChem CID138665666
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate
SMILESCCCC(C)(C)C(OC(C)=O)C1CC=C(C)C[C@@H]1C
InChIInChI=1S/C17H30O2/c1-7-10-17(5,6)16(19-14(4)18)15-9-8-12(2)11-13(15)3/h8,13,15-16H,7,9-11H2,1-6H3/t13-,15?,16?/m0/s1
InChIKeyBYDVRJWQHNVHHB-JEYLPNPQSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate?
The IUPAC name of [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate (CID 138665666) is [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate.
What is the SMILES notation for [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate?
The canonical SMILES for [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate is CCCC(C)(C)C(OC(C)=O)C1CC=C(C)C[C@@H]1C.
What is the InChIKey of [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate?
The InChIKey is BYDVRJWQHNVHHB-JEYLPNPQSA-N. The full InChI is InChI=1S/C17H30O2/c1-7-10-17(5,6)16(19-14(4)18)15-9-8-12(2)11-13(15)3/h8,13,15-16H,7,9-11H2,1-6H3/t13-,15?,16?/m0/s1.
What are the key properties of [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate?
[1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate has a molecular weight of 266.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,2-dimethylpentyl] acetate is sourced from PubChem (CID 138665666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).