bis(octadeca-9,12-dienyl) hexanedioate

C42H74O4 — CID 54408649

IUPACbis(octadeca-9,12-dienyl) hexanedioate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-40H2,1-2H3
InChIKeyVSNRSNHHIRZAPK-UHFFFAOYSA-N
MW643.05 g/mol
LogP13.26
Rot. Bonds35

About bis(octadeca-9,12-dienyl) hexanedioate

bis(octadeca-9,12-dienyl) hexanedioate (PubChem CID 54408649) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is bis(octadeca-9,12-dienyl) hexanedioate.

Molecular Properties

Compound Namebis(octadeca-9,12-dienyl) hexanedioate
PubChem CID54408649
Molecular FormulaC42H74O4
Molecular Weight643.05 g/mol
Exact Mass642.56
IUPAC Namebis(octadeca-9,12-dienyl) hexanedioate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-40H2,1-2H3
InChIKeyVSNRSNHHIRZAPK-UHFFFAOYSA-N
XLogP13.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(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 bis(octadeca-9,12-dienyl) hexanedioate?
The IUPAC name of bis(octadeca-9,12-dienyl) hexanedioate (CID 54408649) is bis(octadeca-9,12-dienyl) hexanedioate.
What is the SMILES notation for bis(octadeca-9,12-dienyl) hexanedioate?
The canonical SMILES for bis(octadeca-9,12-dienyl) hexanedioate is CCCCCC=CCC=CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of bis(octadeca-9,12-dienyl) hexanedioate?
The InChIKey is VSNRSNHHIRZAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-40H2,1-2H3.
What are the key properties of bis(octadeca-9,12-dienyl) hexanedioate?
bis(octadeca-9,12-dienyl) hexanedioate has a molecular weight of 643.05 g/mol, XLogP of 13.26, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadeca-9,12-dienyl) hexanedioate is sourced from PubChem (CID 54408649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).