2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate

C12H20O2 — CID 21149427

IUPAC2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyHBRWKAJTMKFEQR-NSHDSACASA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate

2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate (PubChem CID 21149427) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
PubChem CID21149427
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyHBRWKAJTMKFEQR-NSHDSACASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
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

Citronellyl Acetate
CID 9017
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Citronellyl isobutyrate
CID 60985
Ethyl chrysanthemate
CID 7334
1-p-Menthen-9-yl acetate
CID 527144
Cyclogeranyl acetate
CID 539249
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
Citronellol acetate, (S)-
CID 6999975
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
CID 6708682
alpha-Campholene acetate
CID 61270

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate?
The IUPAC name of 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate (CID 21149427) is 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate is CC(=O)OCC[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate?
The InChIKey is HBRWKAJTMKFEQR-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate?
2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate is sourced from PubChem (CID 21149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).