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

C10H12O2 — CID 18323518

IUPAC4-(3-oxobutyl)cyclohexa-2,4-dien-1-one
SMILESCC(=O)CCC1=CCC(=O)C=C1
InChIInChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-6H,2-3,7H2,1H3
InChIKeyMSYVRXWKVWHBJJ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.81
Rot. Bonds3

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

4-(3-oxobutyl)cyclohexa-2,4-dien-1-one (PubChem CID 18323518) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(3-oxobutyl)cyclohexa-2,4-dien-1-one
PubChem CID18323518
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-(3-oxobutyl)cyclohexa-2,4-dien-1-one
SMILESCC(=O)CCC1=CCC(=O)C=C1
InChIInChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-6H,2-3,7H2,1H3
InChIKeyMSYVRXWKVWHBJJ-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one (CID 18323518) is 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one is CC(=O)CCC1=CCC(=O)C=C1.
What is the InChIKey of 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MSYVRXWKVWHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one?
4-(3-oxobutyl)cyclohexa-2,4-dien-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 18323518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).