4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one

C13H18O — CID 168781260

IUPAC4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one
SMILESCC1CC(=O)CCC1C1=CCCC=C1
InChIInChI=1S/C13H18O/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h3,5-6,10,13H,2,4,7-9H2,1H3
InChIKeyAFPUBLJHGAOXLK-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.27
Rot. Bonds1

About 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one

4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one (PubChem CID 168781260) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one
PubChem CID168781260
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one
SMILESCC1CC(=O)CCC1C1=CCCC=C1
InChIInChI=1S/C13H18O/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h3,5-6,10,13H,2,4,7-9H2,1H3
InChIKeyAFPUBLJHGAOXLK-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one (CID 168781260) is 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one is CC1CC(=O)CCC1C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one?
The InChIKey is AFPUBLJHGAOXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h3,5-6,10,13H,2,4,7-9H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one?
4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one is sourced from PubChem (CID 168781260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).