1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone

C13H16O4 — CID 13275514

IUPAC1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone
SMILESC=CC(C)c1c(O)cc(OC)c(C(C)=O)c1O
InChIInChI=1S/C13H16O4/c1-5-7(2)11-9(15)6-10(17-4)12(8(3)14)13(11)16/h5-7,15-16H,1H2,2-4H3
InChIKeyOJKKATXZHCKZER-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.60
Rot. Bonds4

About 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone

1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone (PubChem CID 13275514) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone
PubChem CID13275514
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone
SMILESC=CC(C)c1c(O)cc(OC)c(C(C)=O)c1O
InChIInChI=1S/C13H16O4/c1-5-7(2)11-9(15)6-10(17-4)12(8(3)14)13(11)16/h5-7,15-16H,1H2,2-4H3
InChIKeyOJKKATXZHCKZER-UHFFFAOYSA-N
XLogP2.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[bis(3-acetyl-2-hydroxy-4-methoxyphenyl)methyl]-2-hydroxy-6-methoxyphenyl]ethanone
CID 102327227
1-(2-hydroxy-4,6-dimethoxy-3-methylsulfanylphenyl)ethanone
CID 121223856
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1-[6-hydroxy-3-methoxy-2,4-di(propan-2-yloxy)phenyl]ethanone
CID 15345468
1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]ethanone
CID 11195478
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
1-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 84693978
1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one
CID 134378120
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)ethanone
CID 84769280
methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate
CID 10825430
5-but-3-en-2-ylbenzene-1,2,3-triol
CID 143961077

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone (CID 13275514) is 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone is C=CC(C)c1c(O)cc(OC)c(C(C)=O)c1O.
What is the InChIKey of 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone?
The InChIKey is OJKKATXZHCKZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-7(2)11-9(15)6-10(17-4)12(8(3)14)13(11)16/h5-7,15-16H,1H2,2-4H3.
What are the key properties of 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone?
1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone has a molecular weight of 236.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone is sourced from PubChem (CID 13275514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).