1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one

C25H38O4 — CID 77146427

IUPAC1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)C(O)CO
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h10-21,24-26,28-29H,2-9,22H2,1H3
InChIKeyYUQDBXCOIIGDOT-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.75
Rot. Bonds17

About 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one

1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one (PubChem CID 77146427) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one.

Molecular Properties

Compound Name1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
PubChem CID77146427
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)C(O)CO
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h10-21,24-26,28-29H,2-9,22H2,1H3
InChIKeyYUQDBXCOIIGDOT-UHFFFAOYSA-N
XLogP4.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
1,2,3-trihydroxyicos-5-en-4-one
CID 172757983
(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
CID 163187831
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
(4E,6E,8E,10E)-1-amino-2-hydroxytetracosa-4,6,8,10-tetraen-3-one
CID 162747154
2-hydroxy-3-oxotetracosa-4,6-dienoic acid
CID 57133627
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentadeca-2,4-dienamide
CID 142604637
pentadeca-3,5,7-trien-2-one
CID 91106763
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one?
The IUPAC name of 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one (CID 77146427) is 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one.
What is the SMILES notation for 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one?
The canonical SMILES for 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one?
The InChIKey is YUQDBXCOIIGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h10-21,24-26,28-29H,2-9,22H2,1H3.
What are the key properties of 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one?
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one has a molecular weight of 402.58 g/mol, XLogP of 4.75, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one is sourced from PubChem (CID 77146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).