bis(6-chlorohexyl) benzene-1,3-dicarboxylate

C20H28Cl2O4 — CID 91724526

IUPACbis(6-chlorohexyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCCCCCl)c1cccc(C(=O)OCCCCCCCl)c1
InChIInChI=1S/C20H28Cl2O4/c21-12-5-1-3-7-14-25-19(23)17-10-9-11-18(16-17)20(24)26-15-8-4-2-6-13-22/h9-11,16H,1-8,12-15H2
InChIKeyYGMDXZHNVRXBEG-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.60
Rot. Bonds14

About bis(6-chlorohexyl) benzene-1,3-dicarboxylate

bis(6-chlorohexyl) benzene-1,3-dicarboxylate (PubChem CID 91724526) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is bis(6-chlorohexyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(6-chlorohexyl) benzene-1,3-dicarboxylate
PubChem CID91724526
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Namebis(6-chlorohexyl) benzene-1,3-dicarboxylate
SMILESO=C(OCCCCCCCl)c1cccc(C(=O)OCCCCCCCl)c1
InChIInChI=1S/C20H28Cl2O4/c21-12-5-1-3-7-14-25-19(23)17-10-9-11-18(16-17)20(24)26-15-8-4-2-6-13-22/h9-11,16H,1-8,12-15H2
InChIKeyYGMDXZHNVRXBEG-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.60
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'}

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Related Compounds

bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
6-chlorohexyl 3-fluorobenzoate
CID 91711869
5-chloropentyl 3-[(E)-N'-hydroxycarbamimidoyl]benzoate
CID 59593953
12-chlorododecyl benzoate
CID 89400525
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of bis(6-chlorohexyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(6-chlorohexyl) benzene-1,3-dicarboxylate (CID 91724526) is bis(6-chlorohexyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(6-chlorohexyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(6-chlorohexyl) benzene-1,3-dicarboxylate is O=C(OCCCCCCCl)c1cccc(C(=O)OCCCCCCCl)c1.
What is the InChIKey of bis(6-chlorohexyl) benzene-1,3-dicarboxylate?
The InChIKey is YGMDXZHNVRXBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c21-12-5-1-3-7-14-25-19(23)17-10-9-11-18(16-17)20(24)26-15-8-4-2-6-13-22/h9-11,16H,1-8,12-15H2.
What are the key properties of bis(6-chlorohexyl) benzene-1,3-dicarboxylate?
bis(6-chlorohexyl) benzene-1,3-dicarboxylate has a molecular weight of 403.35 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chlorohexyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).