4-O-(10-chlorodecyl) 1-O-undecyl butanedioate

C25H47ClO4 — CID 91702151

IUPAC4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C25H47ClO4/c1-2-3-4-5-6-8-11-14-17-22-29-24(27)19-20-25(28)30-23-18-15-12-9-7-10-13-16-21-26/h2-23H2,1H3
InChIKeyARTWONRGYWKMRD-UHFFFAOYSA-N
MW447.10 g/mol
LogP7.74
Rot. Bonds23

About 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate

4-O-(10-chlorodecyl) 1-O-undecyl butanedioate (PubChem CID 91702151) has the molecular formula C25H47ClO4 and a molecular weight of 447.10 g/mol. Its IUPAC name is 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
PubChem CID91702151
Molecular FormulaC25H47ClO4
Molecular Weight447.10 g/mol
Exact Mass446.32
IUPAC Name4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C25H47ClO4/c1-2-3-4-5-6-8-11-14-17-22-29-24(27)19-20-25(28)30-23-18-15-12-9-7-10-13-16-21-26/h2-23H2,1H3
InChIKeyARTWONRGYWKMRD-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.10
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate 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

4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
pentyl 5-chloropentanoate
CID 522389
hexyl 3-chloropropanoate
CID 522094
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
3-chloropropyl tridecanoate
CID 162712802

Frequently Asked Questions

What is the IUPAC name of 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate?
The IUPAC name of 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate (CID 91702151) is 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate is CCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate?
The InChIKey is ARTWONRGYWKMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47ClO4/c1-2-3-4-5-6-8-11-14-17-22-29-24(27)19-20-25(28)30-23-18-15-12-9-7-10-13-16-21-26/h2-23H2,1H3.
What are the key properties of 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate?
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate has a molecular weight of 447.10 g/mol, XLogP of 7.74, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(10-chlorodecyl) 1-O-undecyl butanedioate is sourced from PubChem (CID 91702151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).