4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one

C12H16O3 — CID 177152868

IUPAC4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one
SMILESCCCC(=O)C1C(C)=CC(=O)C=C1OC
InChIInChI=1S/C12H16O3/c1-4-5-10(14)12-8(2)6-9(13)7-11(12)15-3/h6-7,12H,4-5H2,1-3H3
InChIKeyVEIABFUIROCPPO-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds4

About 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one

4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one (PubChem CID 177152868) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one
PubChem CID177152868
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one
SMILESCCCC(=O)C1C(C)=CC(=O)C=C1OC
InChIInChI=1S/C12H16O3/c1-4-5-10(14)12-8(2)6-9(13)7-11(12)15-3/h6-7,12H,4-5H2,1-3H3
InChIKeyVEIABFUIROCPPO-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Penichrypyrone A
CID 146683516
3-Methoxy-5-methylcyclohex-2-en-1-one
CID 12641265
5-Methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
3-Methoxy-2-methyl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 134877714
3-Methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 134894905
3-Methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
CID 134894927
3-Methoxy-6-methylcyclohex-2-en-1-one
CID 10558702
2,3,5-trimethyl-6-[(E)-pent-3-en-2-yl]-2,3-dihydropyran-4-one
CID 14477212
3-Ethoxy-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 20263829
2-Isopropyl-3-methoxy-cyclohex-3-enone
CID 22260170
2,3,5-Trimethyl-6-pent-3-en-2-yl-2,3-dihydropyran-4-one
CID 54109030
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]butan-1-one
CID 67370405

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one (CID 177152868) is 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one is CCCC(=O)C1C(C)=CC(=O)C=C1OC.
What is the InChIKey of 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one?
The InChIKey is VEIABFUIROCPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-10(14)12-8(2)6-9(13)7-11(12)15-3/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one?
4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3-methoxy-5-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).