heptadeca-9,12-dienal

C17H30O — CID 76609850

IUPACheptadeca-9,12-dienal
SMILESCCCCC=CCC=CCCCCCCCC=O
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-6,8-9,17H,2-4,7,10-16H2,1H3
InChIKeySORBVCZQFFPNBZ-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.61
Rot. Bonds13

About heptadeca-9,12-dienal

heptadeca-9,12-dienal (PubChem CID 76609850) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is heptadeca-9,12-dienal.

Molecular Properties

Compound Nameheptadeca-9,12-dienal
PubChem CID76609850
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Nameheptadeca-9,12-dienal
SMILESCCCCC=CCC=CCCCCCCCC=O
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-6,8-9,17H,2-4,7,10-16H2,1H3
InChIKeySORBVCZQFFPNBZ-UHFFFAOYSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.61
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

(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(E)-octadec-13-enal
CID 5367670
icosa-5,8,11,14-tetraenal
CID 54011823
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

Frequently Asked Questions

What is the IUPAC name of heptadeca-9,12-dienal?
The IUPAC name of heptadeca-9,12-dienal (CID 76609850) is heptadeca-9,12-dienal.
What is the SMILES notation for heptadeca-9,12-dienal?
The canonical SMILES for heptadeca-9,12-dienal is CCCCC=CCC=CCCCCCCCC=O.
What is the InChIKey of heptadeca-9,12-dienal?
The InChIKey is SORBVCZQFFPNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-6,8-9,17H,2-4,7,10-16H2,1H3.
What are the key properties of heptadeca-9,12-dienal?
heptadeca-9,12-dienal has a molecular weight of 250.43 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-9,12-dienal is sourced from PubChem (CID 76609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).