(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal

C15H18O — CID 15081392

IUPAC(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal
SMILESC/C=C/C=C/C#C/C=C/C=C/CCCC=O
InChIInChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-5,8-11,15H,12-14H2,1H3/b3-2+,5-4+,9-8+,11-10+
InChIKeyYRJCRFXFMYBQRP-BDPLZKCDSA-N
MW214.31 g/mol
LogP3.60
Rot. Bonds6

About (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal

(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal (PubChem CID 15081392) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal.

Molecular Properties

Compound Name(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal
PubChem CID15081392
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal
SMILESC/C=C/C=C/C#C/C=C/C=C/CCCC=O
InChIInChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-5,8-11,15H,12-14H2,1H3/b3-2+,5-4+,9-8+,11-10+
InChIKeyYRJCRFXFMYBQRP-BDPLZKCDSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(Z)-hept-5-enal
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triaconta-9,17,19-trienedial
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(E)-tetradec-12-enal
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(9Z,11E)-hexadeca-9,11-dienal
CID 11172431
(9Z,11E)-tetradeca-9,11-dienal
CID 10750891
(11E)-hexadeca-11,13-dienal
CID 173074730
(10E,12Z)-hexadeca-10,12-dienal
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CID 78382191

Frequently Asked Questions

What is the IUPAC name of (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal?
The IUPAC name of (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal (CID 15081392) is (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal.
What is the SMILES notation for (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal?
The canonical SMILES for (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal is C/C=C/C=C/C#C/C=C/C=C/CCCC=O.
What is the InChIKey of (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal?
The InChIKey is YRJCRFXFMYBQRP-BDPLZKCDSA-N. The full InChI is InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-5,8-11,15H,12-14H2,1H3/b3-2+,5-4+,9-8+,11-10+.
What are the key properties of (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal?
(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal has a molecular weight of 214.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynal is sourced from PubChem (CID 15081392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).