6-oxo-5-trideca-4,7-dienylhenicosanal

C34H62O2 — CID 57280936

IUPAC6-oxo-5-trideca-4,7-dienylhenicosanal
SMILESCCCCCC=CCC=CCCCC(CCCC=O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(36)33(30-27-28-32-35)29-25-23-21-19-17-14-12-10-8-6-4-2/h12,14,19,21,32-33H,3-11,13,15-18,20,22-31H2,1-2H3
InChIKeyICOIEYQRADHHFJ-UHFFFAOYSA-N
MW502.87 g/mol
LogP11.28
Rot. Bonds29

About 6-oxo-5-trideca-4,7-dienylhenicosanal

6-oxo-5-trideca-4,7-dienylhenicosanal (PubChem CID 57280936) has the molecular formula C34H62O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 6-oxo-5-trideca-4,7-dienylhenicosanal.

Molecular Properties

Compound Name6-oxo-5-trideca-4,7-dienylhenicosanal
PubChem CID57280936
Molecular FormulaC34H62O2
Molecular Weight502.87 g/mol
Exact Mass502.47
IUPAC Name6-oxo-5-trideca-4,7-dienylhenicosanal
SMILESCCCCCC=CCC=CCCCC(CCCC=O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(36)33(30-27-28-32-35)29-25-23-21-19-17-14-12-10-8-6-4-2/h12,14,19,21,32-33H,3-11,13,15-18,20,22-31H2,1-2H3
InChIKeyICOIEYQRADHHFJ-UHFFFAOYSA-N
XLogP11.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 511.28
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'}

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Related Compounds

8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
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
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
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
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
heptadeca-9,12-dienal
CID 76609850
icosa-5,8,11,14-tetraenal
CID 54011823
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-trideca-4,7-dienylhenicosanal?
The IUPAC name of 6-oxo-5-trideca-4,7-dienylhenicosanal (CID 57280936) is 6-oxo-5-trideca-4,7-dienylhenicosanal.
What is the SMILES notation for 6-oxo-5-trideca-4,7-dienylhenicosanal?
The canonical SMILES for 6-oxo-5-trideca-4,7-dienylhenicosanal is CCCCCC=CCC=CCCCC(CCCC=O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 6-oxo-5-trideca-4,7-dienylhenicosanal?
The InChIKey is ICOIEYQRADHHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(36)33(30-27-28-32-35)29-25-23-21-19-17-14-12-10-8-6-4-2/h12,14,19,21,32-33H,3-11,13,15-18,20,22-31H2,1-2H3.
What are the key properties of 6-oxo-5-trideca-4,7-dienylhenicosanal?
6-oxo-5-trideca-4,7-dienylhenicosanal has a molecular weight of 502.87 g/mol, XLogP of 11.28, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-trideca-4,7-dienylhenicosanal is sourced from PubChem (CID 57280936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).