1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate

C17H23ClO4 — CID 91701906

IUPAC1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
SMILESCc1ccccc1OC(=O)CCC(=O)OCCCCCCCl
InChIInChI=1S/C17H23ClO4/c1-14-8-4-5-9-15(14)22-17(20)11-10-16(19)21-13-7-3-2-6-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeySOAVOQPCGGGCSE-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.02
Rot. Bonds10

About 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate

1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate (PubChem CID 91701906) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
PubChem CID91701906
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
SMILESCc1ccccc1OC(=O)CCC(=O)OCCCCCCCl
InChIInChI=1S/C17H23ClO4/c1-14-8-4-5-9-15(14)22-17(20)11-10-16(19)21-13-7-3-2-6-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeySOAVOQPCGGGCSE-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.02
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
bis(4-chlorobutyl) butanedioate
CID 87755662
1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
CID 91707985
6-methylheptyl 2-(2-methylphenoxy)acetate
CID 169099759
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
(2-hydroxyphenyl) 4-chlorobutanoate
CID 69126445
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745

Frequently Asked Questions

What is the IUPAC name of 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate?
The IUPAC name of 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate (CID 91701906) is 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate.
What is the SMILES notation for 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate?
The canonical SMILES for 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate is Cc1ccccc1OC(=O)CCC(=O)OCCCCCCCl.
What is the InChIKey of 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate?
The InChIKey is SOAVOQPCGGGCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-14-8-4-5-9-15(14)22-17(20)11-10-16(19)21-13-7-3-2-6-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate?
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate is sourced from PubChem (CID 91701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).