1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate

C21H39ClO4 — CID 91706043

IUPAC1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCCCCCCCCCl)CC(C)(C)C
InChIInChI=1S/C21H39ClO4/c1-18(16-21(2,3)4)17-26-20(24)13-11-12-19(23)25-15-10-8-6-5-7-9-14-22/h18H,5-17H2,1-4H3
InChIKeyGDJJJBABGNUWTQ-UHFFFAOYSA-N
MW390.99 g/mol
LogP5.89
Rot. Bonds15

About 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91706043) has the molecular formula C21H39ClO4 and a molecular weight of 390.99 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91706043
Molecular FormulaC21H39ClO4
Molecular Weight390.99 g/mol
Exact Mass390.25
IUPAC Name1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCCCCCCCCCl)CC(C)(C)C
InChIInChI=1S/C21H39ClO4/c1-18(16-21(2,3)4)17-26-20(24)13-11-12-19(23)25-15-10-8-6-5-7-9-14-22/h18H,5-17H2,1-4H3
InChIKeyGDJJJBABGNUWTQ-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.99
LogP ≤ 55.89
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 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate 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

7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
bis(4-chlorobutyl) hexanedioate
CID 21195037
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
bis(4-chlorobutyl) butanedioate
CID 87755662

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91706043) is 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate is CC(COC(=O)CCCC(=O)OCCCCCCCCCl)CC(C)(C)C.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is GDJJJBABGNUWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClO4/c1-18(16-21(2,3)4)17-26-20(24)13-11-12-19(23)25-15-10-8-6-5-7-9-14-22/h18H,5-17H2,1-4H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 390.99 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).