1,2,3-trihydroxyicos-5-en-4-one

C20H38O4 — CID 172757983

IUPAC1,2,3-trihydroxyicos-5-en-4-one
SMILESCCCCCCCCCCCCCCC=CC(=O)C(O)C(O)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20(24)19(23)17-21/h15-16,19-21,23-24H,2-14,17H2,1H3
InChIKeyLHEKFWQFFIZCFS-UHFFFAOYSA-N
MW342.52 g/mol
LogP3.92
Rot. Bonds17

About 1,2,3-trihydroxyicos-5-en-4-one

1,2,3-trihydroxyicos-5-en-4-one (PubChem CID 172757983) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1,2,3-trihydroxyicos-5-en-4-one.

Molecular Properties

Compound Name1,2,3-trihydroxyicos-5-en-4-one
PubChem CID172757983
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1,2,3-trihydroxyicos-5-en-4-one
SMILESCCCCCCCCCCCCCCC=CC(=O)C(O)C(O)CO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20(24)19(23)17-21/h15-16,19-21,23-24H,2-14,17H2,1H3
InChIKeyLHEKFWQFFIZCFS-UHFFFAOYSA-N
XLogP3.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.92
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'}

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Related Compounds

(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
CID 163187831
(E)-1,2-dihydroxyhenicos-5-en-4-one
CID 44612157
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
propane-1,2,3-triol;tridec-2-ene
CID 159701393
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
N-[(E,2S)-1-hydroxy-3-oxooctadec-4-en-2-yl]hexanamide
CID 101346459

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxyicos-5-en-4-one?
The IUPAC name of 1,2,3-trihydroxyicos-5-en-4-one (CID 172757983) is 1,2,3-trihydroxyicos-5-en-4-one.
What is the SMILES notation for 1,2,3-trihydroxyicos-5-en-4-one?
The canonical SMILES for 1,2,3-trihydroxyicos-5-en-4-one is CCCCCCCCCCCCCCC=CC(=O)C(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxyicos-5-en-4-one?
The InChIKey is LHEKFWQFFIZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20(24)19(23)17-21/h15-16,19-21,23-24H,2-14,17H2,1H3.
What are the key properties of 1,2,3-trihydroxyicos-5-en-4-one?
1,2,3-trihydroxyicos-5-en-4-one has a molecular weight of 342.52 g/mol, XLogP of 3.92, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxyicos-5-en-4-one is sourced from PubChem (CID 172757983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).