[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate

C35H54O2 — CID 131753057

IUPAC[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate
SMILESC=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC
InChIInChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+
InChIKeyQALUBIVHAOUQRD-XEJKXIQKSA-N
MW506.82 g/mol
LogP10.21
Rot. Bonds23

About [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate

[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate (PubChem CID 131753057) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate
PubChem CID131753057
Molecular FormulaC35H54O2
Molecular Weight506.82 g/mol
Exact Mass506.41
IUPAC Name[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate
SMILESC=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC
InChIInChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+
InChIKeyQALUBIVHAOUQRD-XEJKXIQKSA-N
XLogP10.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate (CID 131753057) is [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate is C=CC(C#CC#CC/C=C/CCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC.
What is the InChIKey of [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate?
The InChIKey is QALUBIVHAOUQRD-XEJKXIQKSA-N. The full InChI is InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+.
What are the key properties of [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate?
[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate has a molecular weight of 506.82 g/mol, XLogP of 10.21, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 131753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).