bis(4-chlorobutyl) benzene-1,4-dicarboxylate

C16H20Cl2O4 — CID 139952854

IUPACbis(4-chlorobutyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCCCl)c1ccc(C(=O)OCCCCCl)cc1
InChIInChI=1S/C16H20Cl2O4/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8H,1-4,9-12H2
InChIKeyXOKDFNRVVZZWBE-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.04
Rot. Bonds10

About bis(4-chlorobutyl) benzene-1,4-dicarboxylate

bis(4-chlorobutyl) benzene-1,4-dicarboxylate (PubChem CID 139952854) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is bis(4-chlorobutyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-chlorobutyl) benzene-1,4-dicarboxylate
PubChem CID139952854
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Namebis(4-chlorobutyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCCCl)c1ccc(C(=O)OCCCCCl)cc1
InChIInChI=1S/C16H20Cl2O4/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8H,1-4,9-12H2
InChIKeyXOKDFNRVVZZWBE-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.04
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

4-chlorobutyl 4-bromobenzoate
CID 16743393
12-chlorododecyl benzoate
CID 89400525
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorobutyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-chlorobutyl) benzene-1,4-dicarboxylate (CID 139952854) is bis(4-chlorobutyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-chlorobutyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-chlorobutyl) benzene-1,4-dicarboxylate is O=C(OCCCCCl)c1ccc(C(=O)OCCCCCl)cc1.
What is the InChIKey of bis(4-chlorobutyl) benzene-1,4-dicarboxylate?
The InChIKey is XOKDFNRVVZZWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8H,1-4,9-12H2.
What are the key properties of bis(4-chlorobutyl) benzene-1,4-dicarboxylate?
bis(4-chlorobutyl) benzene-1,4-dicarboxylate has a molecular weight of 347.24 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobutyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 139952854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).