4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one

C11H14O2 — CID 14940673

IUPAC4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CCC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H14O2/c1-9(12)3-6-11(2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyQPFFQFXAUKMEEK-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.06
Rot. Bonds3

About 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one

4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (PubChem CID 14940673) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
PubChem CID14940673
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCC(=O)CCC1(C)C=CC(=O)C=C1
InChIInChI=1S/C11H14O2/c1-9(12)3-6-11(2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyQPFFQFXAUKMEEK-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (CID 14940673) is 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is CC(=O)CCC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The InChIKey is QPFFQFXAUKMEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(12)3-6-11(2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14940673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).