(E)-octadec-13-enal

C18H34O — CID 5367670

IUPAC(E)-octadec-13-enal
SMILESCCCC/C=C/CCCCCCCCCCCC=O
InChIInChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5+
InChIKeyQIRGIHPYVVKWTO-AATRIKPKSA-N
MW266.47 g/mol
LogP6.22
Rot. Bonds15

About (E)-octadec-13-enal

(E)-octadec-13-enal (PubChem CID 5367670) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is (E)-octadec-13-enal.

Molecular Properties

Compound Name(E)-octadec-13-enal
PubChem CID5367670
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name(E)-octadec-13-enal
SMILESCCCC/C=C/CCCCCCCCCCCC=O
InChIInChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5+
InChIKeyQIRGIHPYVVKWTO-AATRIKPKSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

hexadeca-7,11-dienal
CID 543335
(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octacos-19-enal
CID 25245229
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
heptadeca-9,12-dienal
CID 76609850
(6E,12E)-octadeca-6,12-dienal
CID 10220937
(9Z,11E)-hexadeca-9,11-dienal
CID 11172431

Frequently Asked Questions

What is the IUPAC name of (E)-octadec-13-enal?
The IUPAC name of (E)-octadec-13-enal (CID 5367670) is (E)-octadec-13-enal.
What is the SMILES notation for (E)-octadec-13-enal?
The canonical SMILES for (E)-octadec-13-enal is CCCC/C=C/CCCCCCCCCCCC=O.
What is the InChIKey of (E)-octadec-13-enal?
The InChIKey is QIRGIHPYVVKWTO-AATRIKPKSA-N. The full InChI is InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5+.
What are the key properties of (E)-octadec-13-enal?
(E)-octadec-13-enal has a molecular weight of 266.47 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-13-enal is sourced from PubChem (CID 5367670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).