(E)-heptadec-6-enal

C17H32O — CID 122214705

IUPAC(E)-heptadec-6-enal
SMILESCCCCCCCCCC/C=C/CCCCC=O
InChIInChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h11-12,17H,2-10,13-16H2,1H3/b12-11+
InChIKeyIJTKPNJYPWFIHO-VAWYXSNFSA-N
MW252.44 g/mol
LogP5.83
Rot. Bonds14

About (E)-heptadec-6-enal

(E)-heptadec-6-enal (PubChem CID 122214705) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (E)-heptadec-6-enal.

Molecular Properties

Compound Name(E)-heptadec-6-enal
PubChem CID122214705
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(E)-heptadec-6-enal
SMILESCCCCCCCCCC/C=C/CCCCC=O
InChIInChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h11-12,17H,2-10,13-16H2,1H3/b12-11+
InChIKeyIJTKPNJYPWFIHO-VAWYXSNFSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.83
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

(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188
(E)-octacos-19-enal
CID 25245229
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(6E,12E)-octadeca-6,12-dienal
CID 10220937
(E)-octadec-13-enal
CID 5367670
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
hexadeca-7,11-dienal
CID 543335
decanal;decane
CID 157361056

Frequently Asked Questions

What is the IUPAC name of (E)-heptadec-6-enal?
The IUPAC name of (E)-heptadec-6-enal (CID 122214705) is (E)-heptadec-6-enal.
What is the SMILES notation for (E)-heptadec-6-enal?
The canonical SMILES for (E)-heptadec-6-enal is CCCCCCCCCC/C=C/CCCCC=O.
What is the InChIKey of (E)-heptadec-6-enal?
The InChIKey is IJTKPNJYPWFIHO-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h11-12,17H,2-10,13-16H2,1H3/b12-11+.
What are the key properties of (E)-heptadec-6-enal?
(E)-heptadec-6-enal has a molecular weight of 252.44 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-heptadec-6-enal is sourced from PubChem (CID 122214705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).