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

C11H14O3 — CID 51354079

IUPAC4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCOC1(CCC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C11H14O3/c1-9(12)3-6-11(14-2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyRDMVPXONAKCPJW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.44
Rot. Bonds4

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

4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (PubChem CID 51354079) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
PubChem CID51354079
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
SMILESCOC1(CCC(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C11H14O3/c1-9(12)3-6-11(14-2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyRDMVPXONAKCPJW-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 162968731
4,4-Dimethoxycyclohex-2-en-1-one
CID 134922373
4-Hydroperoxy-4-methylcyclohex-2-en-1-one
CID 11665428
4-Butyl-4-methoxycyclohexa-2,5-dien-1-one
CID 14764289
4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
3-(1-Methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanal
CID 57355112
(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
CID 71578466
(5R)-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 101538683
(4R)-4-ethoxycyclohex-2-en-1-one
CID 134857857
4-Butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 134875004
4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893641
(4R)-4-methoxy-4-methylcyclohex-2-en-1-one
CID 134968953

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one (CID 51354079) is 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is COC1(CCC(C)=O)C=CC(=O)C=C1.
What is the InChIKey of 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
The InChIKey is RDMVPXONAKCPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(12)3-6-11(14-2)7-4-10(13)5-8-11/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one?
4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 51354079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).