2-cyclohexylhepta-1,6-dien-3-one

C13H20O — CID 15897831

IUPAC2-cyclohexylhepta-1,6-dien-3-one
SMILESC=CCCC(=O)C(=C)C1CCCCC1
InChIInChI=1S/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2
InChIKeyWJWBVJLPGOYBGM-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds5

About 2-cyclohexylhepta-1,6-dien-3-one

2-cyclohexylhepta-1,6-dien-3-one (PubChem CID 15897831) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-cyclohexylhepta-1,6-dien-3-one.

Molecular Properties

Compound Name2-cyclohexylhepta-1,6-dien-3-one
PubChem CID15897831
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-cyclohexylhepta-1,6-dien-3-one
SMILESC=CCCC(=O)C(=C)C1CCCCC1
InChIInChI=1S/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2
InChIKeyWJWBVJLPGOYBGM-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylhepta-1,6-dien-3-one?
The IUPAC name of 2-cyclohexylhepta-1,6-dien-3-one (CID 15897831) is 2-cyclohexylhepta-1,6-dien-3-one.
What is the SMILES notation for 2-cyclohexylhepta-1,6-dien-3-one?
The canonical SMILES for 2-cyclohexylhepta-1,6-dien-3-one is C=CCCC(=O)C(=C)C1CCCCC1.
What is the InChIKey of 2-cyclohexylhepta-1,6-dien-3-one?
The InChIKey is WJWBVJLPGOYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2.
What are the key properties of 2-cyclohexylhepta-1,6-dien-3-one?
2-cyclohexylhepta-1,6-dien-3-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylhepta-1,6-dien-3-one is sourced from PubChem (CID 15897831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).