ethyl 18-octadecanoyloxyoctadec-9-enoate

C38H72O4 — CID 85380657

IUPACethyl 18-octadecanoyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-13-16-20-23-26-29-32-35-38(40)42-36-33-30-27-24-21-18-15-12-14-17-19-22-25-28-31-34-37(39)41-4-2/h12,14H,3-11,13,15-36H2,1-2H3
InChIKeyCCIMJUJRLSUSBA-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.37
Rot. Bonds34

About ethyl 18-octadecanoyloxyoctadec-9-enoate

ethyl 18-octadecanoyloxyoctadec-9-enoate (PubChem CID 85380657) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is ethyl 18-octadecanoyloxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl 18-octadecanoyloxyoctadec-9-enoate
PubChem CID85380657
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Nameethyl 18-octadecanoyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-13-16-20-23-26-29-32-35-38(40)42-36-33-30-27-24-21-18-15-12-14-17-19-22-25-28-31-34-37(39)41-4-2/h12,14H,3-11,13,15-36H2,1-2H3
InChIKeyCCIMJUJRLSUSBA-UHFFFAOYSA-N
XLogP12.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.37
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'}

Analyze ethyl 18-octadecanoyloxyoctadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
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 ethyl 18-octadecanoyloxyoctadec-9-enoate?
The IUPAC name of ethyl 18-octadecanoyloxyoctadec-9-enoate (CID 85380657) is ethyl 18-octadecanoyloxyoctadec-9-enoate.
What is the SMILES notation for ethyl 18-octadecanoyloxyoctadec-9-enoate?
The canonical SMILES for ethyl 18-octadecanoyloxyoctadec-9-enoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 18-octadecanoyloxyoctadec-9-enoate?
The InChIKey is CCIMJUJRLSUSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-6-7-8-9-10-11-13-16-20-23-26-29-32-35-38(40)42-36-33-30-27-24-21-18-15-12-14-17-19-22-25-28-31-34-37(39)41-4-2/h12,14H,3-11,13,15-36H2,1-2H3.
What are the key properties of ethyl 18-octadecanoyloxyoctadec-9-enoate?
ethyl 18-octadecanoyloxyoctadec-9-enoate has a molecular weight of 592.99 g/mol, XLogP of 12.37, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-octadecanoyloxyoctadec-9-enoate is sourced from PubChem (CID 85380657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).