(11E)-hexadeca-11,13-dienal

C16H28O — CID 173074730

IUPAC(11E)-hexadeca-11,13-dienal
SMILESCCC=C/C=C/CCCCCCCCCC=O
InChIInChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3?,6-5+
InChIKeyZTJGMVSDMQAJPE-DSSYRYGXSA-N
MW236.40 g/mol
LogP5.22
Rot. Bonds12

About (11E)-hexadeca-11,13-dienal

(11E)-hexadeca-11,13-dienal (PubChem CID 173074730) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (11E)-hexadeca-11,13-dienal.

Molecular Properties

Compound Name(11E)-hexadeca-11,13-dienal
PubChem CID173074730
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(11E)-hexadeca-11,13-dienal
SMILESCCC=C/C=C/CCCCCCCCCC=O
InChIInChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3?,6-5+
InChIKeyZTJGMVSDMQAJPE-DSSYRYGXSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.22
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7E,9E)-dodeca-7,9-dienal
CID 5368951
(9Z,11E)-tetradeca-9,11-dienal
CID 10750891
(7E,11Z,13Z)-hexadeca-7,11,13-trienal
CID 87161506
pentadeca-6,8,10,12-tetraenal
CID 78382191
(10E,12Z)-hexadeca-10,12-dienal
CID 10922550
(9Z,11E)-hexadeca-9,11-dienal
CID 11172431
(E)-heptadec-14-enal
CID 5367667
triaconta-9,17,19-trienedial
CID 54176799
(Z)-hexadec-11-enal;(2E,6Z)-nona-2,6-dienal
CID 56643590
13-chlorotrideca-3,5-diene
CID 168861620
(2Z,4E)-octadeca-2,4,6,15-tetraenal
CID 175749162
dodec-2-enedial
CID 54372755

Frequently Asked Questions

What is the IUPAC name of (11E)-hexadeca-11,13-dienal?
The IUPAC name of (11E)-hexadeca-11,13-dienal (CID 173074730) is (11E)-hexadeca-11,13-dienal.
What is the SMILES notation for (11E)-hexadeca-11,13-dienal?
The canonical SMILES for (11E)-hexadeca-11,13-dienal is CCC=C/C=C/CCCCCCCCCC=O.
What is the InChIKey of (11E)-hexadeca-11,13-dienal?
The InChIKey is ZTJGMVSDMQAJPE-DSSYRYGXSA-N. The full InChI is InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3?,6-5+.
What are the key properties of (11E)-hexadeca-11,13-dienal?
(11E)-hexadeca-11,13-dienal has a molecular weight of 236.40 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-hexadeca-11,13-dienal is sourced from PubChem (CID 173074730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).