9-formyloxynonyl octadec-9-enoate

C28H52O4 — CID 123242605

IUPAC9-formyloxynonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCOC=O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-28(30)32-26-23-20-17-14-16-19-22-25-31-27-29/h9-10,27H,2-8,11-26H2,1H3
InChIKeyNKYFQJFIKMJUQJ-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds26

About 9-formyloxynonyl octadec-9-enoate

9-formyloxynonyl octadec-9-enoate (PubChem CID 123242605) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 9-formyloxynonyl octadec-9-enoate.

Molecular Properties

Compound Name9-formyloxynonyl octadec-9-enoate
PubChem CID123242605
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name9-formyloxynonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCOC=O
InChIInChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-28(30)32-26-23-20-17-14-16-19-22-25-31-27-29/h9-10,27H,2-8,11-26H2,1H3
InChIKeyNKYFQJFIKMJUQJ-UHFFFAOYSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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

15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of 9-formyloxynonyl octadec-9-enoate?
The IUPAC name of 9-formyloxynonyl octadec-9-enoate (CID 123242605) is 9-formyloxynonyl octadec-9-enoate.
What is the SMILES notation for 9-formyloxynonyl octadec-9-enoate?
The canonical SMILES for 9-formyloxynonyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCOC=O.
What is the InChIKey of 9-formyloxynonyl octadec-9-enoate?
The InChIKey is NKYFQJFIKMJUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-28(30)32-26-23-20-17-14-16-19-22-25-31-27-29/h9-10,27H,2-8,11-26H2,1H3.
What are the key properties of 9-formyloxynonyl octadec-9-enoate?
9-formyloxynonyl octadec-9-enoate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyloxynonyl octadec-9-enoate is sourced from PubChem (CID 123242605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).