1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate

C15H20O2 — CID 16680467

IUPAC1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate
SMILESC=CCCC(C#CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C15H20O2/c1-3-4-10-15(17-13(2)16)12-11-14-8-6-5-7-9-14/h3,8,15H,1,4-7,9-10H2,2H3
InChIKeyWVCCQMYATUTFCF-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.39
Rot. Bonds4

About 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate

1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate (PubChem CID 16680467) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate
PubChem CID16680467
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate
SMILESC=CCCC(C#CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C15H20O2/c1-3-4-10-15(17-13(2)16)12-11-14-8-6-5-7-9-14/h3,8,15H,1,4-7,9-10H2,2H3
InChIKeyWVCCQMYATUTFCF-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate with MolForge

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

Launch Full Analysis

Related Compounds

6-Methyl-5-hepten-2-yl acetate
CID 87947
6,10-Dimethylundeca-5,9-dien-2-yl acetate
CID 76722
(E)-6,10-Dimethylundeca-5,9-dien-2-yl acetate
CID 5752319
5,9-Undecadien-2-ol, 6,10-dimethyl-, acetate, (Z)-
CID 6436925
Acetic acid, 3-cyclohex-1-enyl-1-methylprop-2-ynyl ester
CID 585074
(e)-7-Methyl-6-nonen-3-yl acetate
CID 10397840
Qrzwifridcaack-zjnqmxkesa-
CID 14503602
[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate
CID 162878822
(r)-(-)-(e)-6,10-Dimethyl-5,9-undecadien-2-yl acetate
CID 1792928
(s)-(e)-6,10-Dimethyl-5,9-undecadien-2-yl acetate
CID 1792931
r-(+)-6-Methylhept-5-en-2-yl acetate
CID 10942880
2-Propynoic acid, 3-(1-cyclohexen-1-yl)-, methyl ester
CID 3626197

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate?
The IUPAC name of 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate (CID 16680467) is 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate.
What is the SMILES notation for 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate?
The canonical SMILES for 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate is C=CCCC(C#CC1=CCCCC1)OC(C)=O.
What is the InChIKey of 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate?
The InChIKey is WVCCQMYATUTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-10-15(17-13(2)16)12-11-14-8-6-5-7-9-14/h3,8,15H,1,4-7,9-10H2,2H3.
What are the key properties of 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate?
1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate has a molecular weight of 232.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)hept-6-en-1-yn-3-yl acetate is sourced from PubChem (CID 16680467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).