8-oxo-7-undeca-2,5-dienylpentacosanal

C36H66O2 — CID 57215682

IUPAC8-oxo-7-undeca-2,5-dienylpentacosanal
SMILESCCCCCC=CCC=CCC(CCCCCC=O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-36(38)35(32-28-25-26-30-34-37)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,27,34-35H,3-11,13-18,20-22,24-26,28-33H2,1-2H3
InChIKeyDEMWCZJYQKCECS-UHFFFAOYSA-N
MW530.92 g/mol
LogP12.06
Rot. Bonds31

About 8-oxo-7-undeca-2,5-dienylpentacosanal

8-oxo-7-undeca-2,5-dienylpentacosanal (PubChem CID 57215682) has the molecular formula C36H66O2 and a molecular weight of 530.92 g/mol. Its IUPAC name is 8-oxo-7-undeca-2,5-dienylpentacosanal.

Molecular Properties

Compound Name8-oxo-7-undeca-2,5-dienylpentacosanal
PubChem CID57215682
Molecular FormulaC36H66O2
Molecular Weight530.92 g/mol
Exact Mass530.51
IUPAC Name8-oxo-7-undeca-2,5-dienylpentacosanal
SMILESCCCCCC=CCC=CCC(CCCCCC=O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-36(38)35(32-28-25-26-30-34-37)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,27,34-35H,3-11,13-18,20-22,24-26,28-33H2,1-2H3
InChIKeyDEMWCZJYQKCECS-UHFFFAOYSA-N
XLogP12.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-oxo-7-undeca-2,5-dienylpentacosanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
CID 54563844
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione
CID 54175147
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-undeca-2,5-dienylpentacosanal?
The IUPAC name of 8-oxo-7-undeca-2,5-dienylpentacosanal (CID 57215682) is 8-oxo-7-undeca-2,5-dienylpentacosanal.
What is the SMILES notation for 8-oxo-7-undeca-2,5-dienylpentacosanal?
The canonical SMILES for 8-oxo-7-undeca-2,5-dienylpentacosanal is CCCCCC=CCC=CCC(CCCCCC=O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 8-oxo-7-undeca-2,5-dienylpentacosanal?
The InChIKey is DEMWCZJYQKCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-36(38)35(32-28-25-26-30-34-37)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,27,34-35H,3-11,13-18,20-22,24-26,28-33H2,1-2H3.
What are the key properties of 8-oxo-7-undeca-2,5-dienylpentacosanal?
8-oxo-7-undeca-2,5-dienylpentacosanal has a molecular weight of 530.92 g/mol, XLogP of 12.06, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-7-undeca-2,5-dienylpentacosanal is sourced from PubChem (CID 57215682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).