1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one

C12H14O3 — CID 123620299

IUPAC1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H14O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3-8,14-15H,1-2H3
InChIKeyJVEUGOSWZRLHMC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.34
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one

1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one (PubChem CID 123620299) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
PubChem CID123620299
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H14O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3-8,14-15H,1-2H3
InChIKeyJVEUGOSWZRLHMC-UHFFFAOYSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
CID 58388338
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 72742151
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one (CID 123620299) is 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one is CC(C)C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one?
The InChIKey is JVEUGOSWZRLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3-8,14-15H,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one?
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one has a molecular weight of 206.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 123620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).