4-oxohenicosa-5,12,15-trienal

C21H34O2 — CID 91135390

IUPAC4-oxohenicosa-5,12,15-trienal
SMILESCCCCCC=CCC=CCCCCCC=CC(=O)CCC=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16,18,20H,2-5,8,11-15,17,19H2,1H3
InChIKeyYREYEVUFYCFGEC-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.12
Rot. Bonds16

About 4-oxohenicosa-5,12,15-trienal

4-oxohenicosa-5,12,15-trienal (PubChem CID 91135390) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 4-oxohenicosa-5,12,15-trienal.

Molecular Properties

Compound Name4-oxohenicosa-5,12,15-trienal
PubChem CID91135390
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name4-oxohenicosa-5,12,15-trienal
SMILESCCCCCC=CCC=CCCCCCC=CC(=O)CCC=O
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16,18,20H,2-5,8,11-15,17,19H2,1H3
InChIKeyYREYEVUFYCFGEC-UHFFFAOYSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.12
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(Z)-hexadec-9-en-8-one
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henicos-9-en-11-one
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(E)-icos-11-en-10-one
CID 101359358
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(E)-6-oxopentadec-4-enal
CID 10988341
trideca-5,8-dien-4-one
CID 172853119
heptadeca-9,12-dienal
CID 76609850
icosa-5,8,11,14-tetraenal
CID 54011823
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069

Frequently Asked Questions

What is the IUPAC name of 4-oxohenicosa-5,12,15-trienal?
The IUPAC name of 4-oxohenicosa-5,12,15-trienal (CID 91135390) is 4-oxohenicosa-5,12,15-trienal.
What is the SMILES notation for 4-oxohenicosa-5,12,15-trienal?
The canonical SMILES for 4-oxohenicosa-5,12,15-trienal is CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O.
What is the InChIKey of 4-oxohenicosa-5,12,15-trienal?
The InChIKey is YREYEVUFYCFGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16,18,20H,2-5,8,11-15,17,19H2,1H3.
What are the key properties of 4-oxohenicosa-5,12,15-trienal?
4-oxohenicosa-5,12,15-trienal has a molecular weight of 318.50 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohenicosa-5,12,15-trienal is sourced from PubChem (CID 91135390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).