methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate

C26H48O2 — CID 91697703

IUPACmethyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate
SMILESCOC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H48O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h8,10,16,18,25H,4-7,9,11-15,17,19-24H2,1-3H3/b10-8-,18-16-
InChIKeyPXMKWMOUFAOJEX-CVQIAKFNSA-N
MW392.67 g/mol
LogP8.56
Rot. Bonds20

About methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate

methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate (PubChem CID 91697703) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate
PubChem CID91697703
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Namemethyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate
SMILESCOC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H48O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h8,10,16,18,25H,4-7,9,11-15,17,19-24H2,1-3H3/b10-8-,18-16-
InChIKeyPXMKWMOUFAOJEX-CVQIAKFNSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.56
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate?
The IUPAC name of methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate (CID 91697703) is methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate.
What is the SMILES notation for methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate?
The canonical SMILES for methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate is COC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C.
What is the InChIKey of methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate?
The InChIKey is PXMKWMOUFAOJEX-CVQIAKFNSA-N. The full InChI is InChI=1S/C26H48O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h8,10,16,18,25H,4-7,9,11-15,17,19-24H2,1-3H3/b10-8-,18-16-.
What are the key properties of methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate?
methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate has a molecular weight of 392.67 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,9Z)-23-methyltetracosa-5,9-dienoate is sourced from PubChem (CID 91697703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).