nonacosyl (9Z,12Z)-octadeca-9,12-dienoate

C47H90O2 — CID 166097965

IUPACnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h12,14,18,31H,3-11,13,15-17,19-30,32-46H2,1-2H3/b14-12-,31-18-
InChIKeyCUQZFLHMINRCDZ-QLCSHKBISA-N
MW687.24 g/mol
LogP16.90
Rot. Bonds42

About nonacosyl (9Z,12Z)-octadeca-9,12-dienoate

nonacosyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166097965) has the molecular formula C47H90O2 and a molecular weight of 687.24 g/mol. Its IUPAC name is nonacosyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namenonacosyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166097965
Molecular FormulaC47H90O2
Molecular Weight687.24 g/mol
Exact Mass686.69
IUPAC Namenonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h12,14,18,31H,3-11,13,15-17,19-30,32-46H2,1-2H3/b14-12-,31-18-
InChIKeyCUQZFLHMINRCDZ-QLCSHKBISA-N
XLogP16.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.24
LogP ≤ 516.90
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'}

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Related Compounds

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933

Frequently Asked Questions

What is the IUPAC name of nonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of nonacosyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166097965) is nonacosyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for nonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for nonacosyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is CUQZFLHMINRCDZ-QLCSHKBISA-N. The full InChI is InChI=1S/C47H90O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h12,14,18,31H,3-11,13,15-17,19-30,32-46H2,1-2H3/b14-12-,31-18-.
What are the key properties of nonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 687.24 g/mol, XLogP of 16.90, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166097965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).