15-formyloxypentadecyl octadeca-9,12-dienoate

C34H62O4 — CID 123590775

IUPAC15-formyloxypentadecyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C34H62O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-34(36)38-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-37-33-35/h6-7,9-10,33H,2-5,8,11-32H2,1H3
InChIKeyVEQWVATUKRYXLI-UHFFFAOYSA-N
MW534.87 g/mol
LogP10.59
Rot. Bonds31

About 15-formyloxypentadecyl octadeca-9,12-dienoate

15-formyloxypentadecyl octadeca-9,12-dienoate (PubChem CID 123590775) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is 15-formyloxypentadecyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name15-formyloxypentadecyl octadeca-9,12-dienoate
PubChem CID123590775
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Name15-formyloxypentadecyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C34H62O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-34(36)38-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-37-33-35/h6-7,9-10,33H,2-5,8,11-32H2,1H3
InChIKeyVEQWVATUKRYXLI-UHFFFAOYSA-N
XLogP10.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-formyloxynonyl octadec-9-enoate
CID 123242605
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
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
decyl octadeca-9,12,15-trienoate
CID 54331899

Frequently Asked Questions

What is the IUPAC name of 15-formyloxypentadecyl octadeca-9,12-dienoate?
The IUPAC name of 15-formyloxypentadecyl octadeca-9,12-dienoate (CID 123590775) is 15-formyloxypentadecyl octadeca-9,12-dienoate.
What is the SMILES notation for 15-formyloxypentadecyl octadeca-9,12-dienoate?
The canonical SMILES for 15-formyloxypentadecyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCOC=O.
What is the InChIKey of 15-formyloxypentadecyl octadeca-9,12-dienoate?
The InChIKey is VEQWVATUKRYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-34(36)38-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-37-33-35/h6-7,9-10,33H,2-5,8,11-32H2,1H3.
What are the key properties of 15-formyloxypentadecyl octadeca-9,12-dienoate?
15-formyloxypentadecyl octadeca-9,12-dienoate has a molecular weight of 534.87 g/mol, XLogP of 10.59, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-formyloxypentadecyl octadeca-9,12-dienoate is sourced from PubChem (CID 123590775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).