4-O-(8-chlorooctyl) 1-O-hexyl butanedioate

C18H33ClO4 — CID 91702113

IUPAC4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H33ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h2-16H2,1H3
InChIKeyOSANRUGTBBHCED-UHFFFAOYSA-N
MW348.91 g/mol
LogP5.01
Rot. Bonds16

About 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate

4-O-(8-chlorooctyl) 1-O-hexyl butanedioate (PubChem CID 91702113) has the molecular formula C18H33ClO4 and a molecular weight of 348.91 g/mol. Its IUPAC name is 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate.

Molecular Properties

Compound Name4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
PubChem CID91702113
Molecular FormulaC18H33ClO4
Molecular Weight348.91 g/mol
Exact Mass348.21
IUPAC Name4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H33ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h2-16H2,1H3
InChIKeyOSANRUGTBBHCED-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.01
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-(8-chlorooctyl) 1-O-hexyl 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-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
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-(8-chlorooctyl) 1-O-hexyl butanedioate?
The IUPAC name of 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate (CID 91702113) is 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate.
What is the SMILES notation for 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate?
The canonical SMILES for 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate?
The InChIKey is OSANRUGTBBHCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h2-16H2,1H3.
What are the key properties of 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate?
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate has a molecular weight of 348.91 g/mol, XLogP of 5.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(8-chlorooctyl) 1-O-hexyl butanedioate is sourced from PubChem (CID 91702113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).