(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one

C29H54O4 — CID 87880915

IUPAC(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCC(CCCC)C(CCCC)C(=O)C(O)C(O)CO
InChIInChI=1S/C29H54O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-25(21-8-5-2)26(23-9-6-3)28(32)29(33)27(31)24-30/h12-13,15-16,25-27,29-31,33H,4-11,14,17-24H2,1-3H3/b13-12-,16-15-
InChIKeyKSTLHEIZDOOECO-QGLGPCELSA-N
MW466.75 g/mol
LogP6.92
Rot. Bonds23

About (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one

(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one (PubChem CID 87880915) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one.

Molecular Properties

Compound Name(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one
PubChem CID87880915
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one
SMILESCCCCC/C=C\C/C=C\CCCCCC(CCCC)C(CCCC)C(=O)C(O)C(O)CO
InChIInChI=1S/C29H54O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-25(21-8-5-2)26(23-9-6-3)28(32)29(33)27(31)24-30/h12-13,15-16,25-27,29-31,33H,4-11,14,17-24H2,1-3H3/b13-12-,16-15-
InChIKeyKSTLHEIZDOOECO-QGLGPCELSA-N
XLogP6.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate
CID 141133574
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
(6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid
CID 129216178
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
1,2,3-trihydroxyicos-5-en-4-one
CID 172757983
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
2-heptan-3-yloctadec-9-enamide
CID 173151997

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one?
The IUPAC name of (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one (CID 87880915) is (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one.
What is the SMILES notation for (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one?
The canonical SMILES for (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one is CCCCC/C=C\C/C=C\CCCCCC(CCCC)C(CCCC)C(=O)C(O)C(O)CO.
What is the InChIKey of (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one?
The InChIKey is KSTLHEIZDOOECO-QGLGPCELSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-25(21-8-5-2)26(23-9-6-3)28(32)29(33)27(31)24-30/h12-13,15-16,25-27,29-31,33H,4-11,14,17-24H2,1-3H3/b13-12-,16-15-.
What are the key properties of (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one?
(12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one has a molecular weight of 466.75 g/mol, XLogP of 6.92, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-5,6-dibutyl-1,2,3-trihydroxyhenicosa-12,15-dien-4-one is sourced from PubChem (CID 87880915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).