sodium (E)-4-octadecoxy-4-oxobut-2-enoate

C22H39NaO4 — CID 23665634

IUPACsodium (E)-4-octadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;
InChIKeySTFSJTPVIIDAQX-LTRPLHCISA-M
MW390.54 g/mol
LogP2.10
Rot. Bonds19

About sodium (E)-4-octadecoxy-4-oxobut-2-enoate

sodium (E)-4-octadecoxy-4-oxobut-2-enoate (PubChem CID 23665634) has the molecular formula C22H39NaO4 and a molecular weight of 390.54 g/mol. Its IUPAC name is sodium (E)-4-octadecoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-octadecoxy-4-oxobut-2-enoate
PubChem CID23665634
Molecular FormulaC22H39NaO4
Molecular Weight390.54 g/mol
Exact Mass390.27
IUPAC Namesodium (E)-4-octadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;
InChIKeySTFSJTPVIIDAQX-LTRPLHCISA-M
XLogP2.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (E)-4-octadecoxy-4-oxobut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-octadecoxy-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-4-octadecoxy-4-oxobut-2-enoate (CID 23665634) is sodium (E)-4-octadecoxy-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-octadecoxy-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-octadecoxy-4-oxobut-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-octadecoxy-4-oxobut-2-enoate?
The InChIKey is STFSJTPVIIDAQX-LTRPLHCISA-M. The full InChI is InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;.
What are the key properties of sodium (E)-4-octadecoxy-4-oxobut-2-enoate?
sodium (E)-4-octadecoxy-4-oxobut-2-enoate has a molecular weight of 390.54 g/mol, XLogP of 2.10, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-octadecoxy-4-oxobut-2-enoate is sourced from PubChem (CID 23665634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).