1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one

C20H30O4 — CID 54237257

IUPAC1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
SMILESCCCCCCCCCC(O)CC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h10-14,17,21,23-24H,2-9,15H2,1H3
InChIKeyQNKXUUSZBGEENJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.57
Rot. Bonds12

About 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one

1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one (PubChem CID 54237257) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
PubChem CID54237257
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
SMILESCCCCCCCCCC(O)CC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h10-14,17,21,23-24H,2-9,15H2,1H3
InChIKeyQNKXUUSZBGEENJ-UHFFFAOYSA-N
XLogP4.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol
CID 137028732

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one (CID 54237257) is 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one is CCCCCCCCCC(O)CC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one?
The InChIKey is QNKXUUSZBGEENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h10-14,17,21,23-24H,2-9,15H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one?
1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one has a molecular weight of 334.46 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one is sourced from PubChem (CID 54237257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).