(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid

C30H56O3 — CID 18981419

IUPAC(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid
SMILESCCCCC(CCCCCCCC/C=C/C/C=C/CCCCCCCCCO)CCC(=O)O
InChIInChI=1S/C30H56O3/c1-2-3-24-29(26-27-30(32)33)25-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28-31/h5-8,29,31H,2-4,9-28H2,1H3,(H,32,33)/b7-5+,8-6+
InChIKeyIBGKMLWRQDOBPL-KQQUZDAGSA-N
MW464.78 g/mol
LogP9.39
Rot. Bonds26

About (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid

(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid (PubChem CID 18981419) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid.

Molecular Properties

Compound Name(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid
PubChem CID18981419
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid
SMILESCCCCC(CCCCCCCC/C=C/C/C=C/CCCCCCCCCO)CCC(=O)O
InChIInChI=1S/C30H56O3/c1-2-3-24-29(26-27-30(32)33)25-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28-31/h5-8,29,31H,2-4,9-28H2,1H3,(H,32,33)/b7-5+,8-6+
InChIKeyIBGKMLWRQDOBPL-KQQUZDAGSA-N
XLogP9.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

22-hydroxy-4-propyldocosa-11,14-dienoic acid
CID 54529033
(10E,13E)-20-hydroxy-4-methylicosa-10,13-dienoic acid
CID 18981404
5-butyloctadec-9-enoic acid
CID 57247425
2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
CID 173033204
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
(5E,8E,11Z,14E,17E)-24-hydroxytetracosa-5,8,11,14,17-pentaenoic acid
CID 134916944
(11E,14E)-22-hydroxydocosa-11,14-dienoic acid
CID 18981383
(14E,17E)-28-hydroxyoctacosa-14,17-dienoic acid
CID 18981442

Frequently Asked Questions

What is the IUPAC name of (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid?
The IUPAC name of (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid (CID 18981419) is (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid.
What is the SMILES notation for (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid?
The canonical SMILES for (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid is CCCCC(CCCCCCCC/C=C/C/C=C/CCCCCCCCCO)CCC(=O)O.
What is the InChIKey of (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid?
The InChIKey is IBGKMLWRQDOBPL-KQQUZDAGSA-N. The full InChI is InChI=1S/C30H56O3/c1-2-3-24-29(26-27-30(32)33)25-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28-31/h5-8,29,31H,2-4,9-28H2,1H3,(H,32,33)/b7-5+,8-6+.
What are the key properties of (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid?
(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid has a molecular weight of 464.78 g/mol, XLogP of 9.39, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid is sourced from PubChem (CID 18981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).