heptadecyl octadeca-9,11,13-trienoate

C35H64O2 — CID 168953218

IUPACheptadecyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,13,15,17,19H,3-8,10,12,14,16,18,20-34H2,1-2H3
InChIKeyRNYURNSYZYQNIL-UHFFFAOYSA-N
MW516.90 g/mol
LogP11.99
Rot. Bonds29

About heptadecyl octadeca-9,11,13-trienoate

heptadecyl octadeca-9,11,13-trienoate (PubChem CID 168953218) has the molecular formula C35H64O2 and a molecular weight of 516.90 g/mol. Its IUPAC name is heptadecyl octadeca-9,11,13-trienoate.

Molecular Properties

Compound Nameheptadecyl octadeca-9,11,13-trienoate
PubChem CID168953218
Molecular FormulaC35H64O2
Molecular Weight516.90 g/mol
Exact Mass516.49
IUPAC Nameheptadecyl octadeca-9,11,13-trienoate
SMILESCCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,13,15,17,19H,3-8,10,12,14,16,18,20-34H2,1-2H3
InChIKeyRNYURNSYZYQNIL-UHFFFAOYSA-N
XLogP11.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl octadeca-9,11,13-trienoate
CID 142761442
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetracosyl (Z)-icos-11-enoate
CID 72710761
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of heptadecyl octadeca-9,11,13-trienoate?
The IUPAC name of heptadecyl octadeca-9,11,13-trienoate (CID 168953218) is heptadecyl octadeca-9,11,13-trienoate.
What is the SMILES notation for heptadecyl octadeca-9,11,13-trienoate?
The canonical SMILES for heptadecyl octadeca-9,11,13-trienoate is CCCCC=CC=CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl octadeca-9,11,13-trienoate?
The InChIKey is RNYURNSYZYQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,13,15,17,19H,3-8,10,12,14,16,18,20-34H2,1-2H3.
What are the key properties of heptadecyl octadeca-9,11,13-trienoate?
heptadecyl octadeca-9,11,13-trienoate has a molecular weight of 516.90 g/mol, XLogP of 11.99, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl octadeca-9,11,13-trienoate is sourced from PubChem (CID 168953218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).