(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one

C13H16O4 — CID 169438017

IUPAC(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(CO)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O4/c1-13(2,8-14)12(17)6-4-9-3-5-10(15)11(16)7-9/h3-7,14-16H,8H2,1-2H3/b6-4+
InChIKeyZPGSODOABJPARP-GQCTYLIASA-N
MW236.27 g/mol
LogP1.70
Rot. Bonds4

About (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one

(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one (PubChem CID 169438017) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
PubChem CID169438017
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(CO)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H16O4/c1-13(2,8-14)12(17)6-4-9-3-5-10(15)11(16)7-9/h3-7,14-16H,8H2,1-2H3/b6-4+
InChIKeyZPGSODOABJPARP-GQCTYLIASA-N
XLogP1.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
CID 141488268
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
CID 67804979
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one (CID 169438017) is (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one is CC(C)(CO)C(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one?
The InChIKey is ZPGSODOABJPARP-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,8-14)12(17)6-4-9-3-5-10(15)11(16)7-9/h3-7,14-16H,8H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one?
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one has a molecular weight of 236.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 169438017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).