1,2-dihydroxytricosa-7,9-diene-3,4-dione

C23H40O4 — CID 123417150

IUPAC1,2-dihydroxytricosa-7,9-diene-3,4-dione
SMILESCCCCCCCCCCCCCC=CC=CCCC(=O)C(=O)C(O)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)22(26)20-24/h14-17,22,24,26H,2-13,18-20H2,1H3
InChIKeyQACLUAQJARXYOP-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.07
Rot. Bonds19

About 1,2-dihydroxytricosa-7,9-diene-3,4-dione

1,2-dihydroxytricosa-7,9-diene-3,4-dione (PubChem CID 123417150) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1,2-dihydroxytricosa-7,9-diene-3,4-dione.

Molecular Properties

Compound Name1,2-dihydroxytricosa-7,9-diene-3,4-dione
PubChem CID123417150
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1,2-dihydroxytricosa-7,9-diene-3,4-dione
SMILESCCCCCCCCCCCCCC=CC=CCCC(=O)C(=O)C(O)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)22(26)20-24/h14-17,22,24,26H,2-13,18-20H2,1H3
InChIKeyQACLUAQJARXYOP-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,2-dihydroxytricosa-7,9-diene-3,4-dione 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

(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
1,2-dihydroxynonane-3,4-dione
CID 56664339
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
nonadeca-9,11-dien-2-one
CID 76564066
tritriaconta-12,14-dien-5-one
CID 162922965
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
nonadeca-11,13-dien-2-one
CID 72744637
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxytricosa-7,9-diene-3,4-dione?
The IUPAC name of 1,2-dihydroxytricosa-7,9-diene-3,4-dione (CID 123417150) is 1,2-dihydroxytricosa-7,9-diene-3,4-dione.
What is the SMILES notation for 1,2-dihydroxytricosa-7,9-diene-3,4-dione?
The canonical SMILES for 1,2-dihydroxytricosa-7,9-diene-3,4-dione is CCCCCCCCCCCCCC=CC=CCCC(=O)C(=O)C(O)CO.
What is the InChIKey of 1,2-dihydroxytricosa-7,9-diene-3,4-dione?
The InChIKey is QACLUAQJARXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)22(26)20-24/h14-17,22,24,26H,2-13,18-20H2,1H3.
What are the key properties of 1,2-dihydroxytricosa-7,9-diene-3,4-dione?
1,2-dihydroxytricosa-7,9-diene-3,4-dione has a molecular weight of 380.57 g/mol, XLogP of 5.07, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxytricosa-7,9-diene-3,4-dione is sourced from PubChem (CID 123417150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).