[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

C15H24O2 — CID 3085812

IUPAC[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
InChIKeyIIUKCYITROTKFB-HNNXBMFYSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds5

About [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 3085812) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID3085812
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC=C(CCC=C(C)C)C1
InChIInChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
InChIKeyIIUKCYITROTKFB-HNNXBMFYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.02
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 [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate (CID 3085812) is [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@H]1CCC=C(CCC=C(C)C)C1.
What is the InChIKey of [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is IIUKCYITROTKFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate?
[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 236.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 3085812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).