ethyl octadec-9-enoate;octadec-9-enoic acid

C38H72O4 — CID 173380169

IUPACethyl octadec-9-enoate;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,3-10,13-19H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKTJJWPYLRDAYHY-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.70
Rot. Bonds31

About ethyl octadec-9-enoate;octadec-9-enoic acid

ethyl octadec-9-enoate;octadec-9-enoic acid (PubChem CID 173380169) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is ethyl octadec-9-enoate;octadec-9-enoic acid.

Molecular Properties

Compound Nameethyl octadec-9-enoate;octadec-9-enoic acid
PubChem CID173380169
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Nameethyl octadec-9-enoate;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,3-10,13-19H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKTJJWPYLRDAYHY-UHFFFAOYSA-N
XLogP12.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl octadec-9-enoate;octadec-9-enoic acid 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

ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl octanoate;octanoic acid
CID 18625122
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020

Frequently Asked Questions

What is the IUPAC name of ethyl octadec-9-enoate;octadec-9-enoic acid?
The IUPAC name of ethyl octadec-9-enoate;octadec-9-enoic acid (CID 173380169) is ethyl octadec-9-enoate;octadec-9-enoic acid.
What is the SMILES notation for ethyl octadec-9-enoate;octadec-9-enoic acid?
The canonical SMILES for ethyl octadec-9-enoate;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octadec-9-enoate;octadec-9-enoic acid?
The InChIKey is KTJJWPYLRDAYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,3-10,13-19H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20).
What are the key properties of ethyl octadec-9-enoate;octadec-9-enoic acid?
ethyl octadec-9-enoate;octadec-9-enoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.70, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octadec-9-enoate;octadec-9-enoic acid is sourced from PubChem (CID 173380169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).