(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid

C26H47BrO2 — CID 56935823

IUPAC(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid
SMILESCC(C)CCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O
InChIInChI=1S/C26H47BrO2/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)22-18-19-23-26(28)29/h13,15,22,24H,3-12,14,16-21,23H2,1-2H3,(H,28,29)/b15-13-,25-22+
InChIKeyZAGMEIUCTJURSH-ASIOATAHSA-N
MW471.56 g/mol
LogP9.58
Rot. Bonds21

About (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid

(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid (PubChem CID 56935823) has the molecular formula C26H47BrO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid.

Molecular Properties

Compound Name(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid
PubChem CID56935823
Molecular FormulaC26H47BrO2
Molecular Weight471.56 g/mol
Exact Mass470.28
IUPAC Name(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid
SMILESCC(C)CCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O
InChIInChI=1S/C26H47BrO2/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)22-18-19-23-26(28)29/h13,15,22,24H,3-12,14,16-21,23H2,1-2H3,(H,28,29)/b15-13-,25-22+
InChIKeyZAGMEIUCTJURSH-ASIOATAHSA-N
XLogP9.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

17-methyloctadeca-5,9-dienoic acid
CID 75955144
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
6-bromotetracosa-5,9-dienoic acid
CID 3025843
(5Z,9E)-6-bromotetracosa-5,9-dienoic acid
CID 6366721
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
CID 52929822
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
11,15,19-trimethylicos-5-enoic acid
CID 75962648
8-methylnon-5-enoic acid
CID 73188771
(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
CID 5312304
18-methylnonadeca-8,11,14-trienoic acid
CID 78383919

Frequently Asked Questions

What is the IUPAC name of (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid?
The IUPAC name of (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid (CID 56935823) is (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid.
What is the SMILES notation for (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid?
The canonical SMILES for (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid is CC(C)CCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O.
What is the InChIKey of (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid?
The InChIKey is ZAGMEIUCTJURSH-ASIOATAHSA-N. The full InChI is InChI=1S/C26H47BrO2/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)22-18-19-23-26(28)29/h13,15,22,24H,3-12,14,16-21,23H2,1-2H3,(H,28,29)/b15-13-,25-22+.
What are the key properties of (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid?
(5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid has a molecular weight of 471.56 g/mol, XLogP of 9.58, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9Z)-6-bromo-24-methylpentacosa-5,9-dienoic acid is sourced from PubChem (CID 56935823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).