2-(4-methylcyclohex-3-en-1-yl)propyl acetate

C12H20O2 — CID 527144

IUPAC2-(4-methylcyclohex-3-en-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CC=C(C)CC1
InChIInChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3
InChIKeyQUHIXSUMNSRNNP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-methylcyclohex-3-en-1-yl)propyl acetate

2-(4-methylcyclohex-3-en-1-yl)propyl acetate (PubChem CID 527144) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propyl acetate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propyl acetate
PubChem CID527144
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CC=C(C)CC1
InChIInChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3
InChIKeyQUHIXSUMNSRNNP-UHFFFAOYSA-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
Terpinyl propionate
CID 62328
alpha-Terpinyl acetate
CID 111037
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Citronellyl isobutyrate
CID 60985
Terpinyl isobutyrate
CID 522673
Rhodinyl acetate
CID 8833
Perillyl acetate
CID 61780
alpha-Terpinyl butyrate
CID 578423
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Cyclogeranyl acetate
CID 539249

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl acetate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl acetate (CID 527144) is 2-(4-methylcyclohex-3-en-1-yl)propyl acetate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propyl acetate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propyl acetate is CC(=O)OCC(C)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propyl acetate?
The InChIKey is QUHIXSUMNSRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propyl acetate?
2-(4-methylcyclohex-3-en-1-yl)propyl 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-(4-methylcyclohex-3-en-1-yl)propyl acetate is sourced from PubChem (CID 527144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).