1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate

C14H16Cl2O4 — CID 91692843

IUPAC1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCC(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2O4/c1-2-3-8-19-13(17)10-4-6-11(7-5-10)14(18)20-9-12(15)16/h4-7,12H,2-3,8-9H2,1H3
InChIKeyBNJZLSJZNILXGC-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.60
Rot. Bonds7

About 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate

1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate (PubChem CID 91692843) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
PubChem CID91692843
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCC(Cl)Cl)cc1
InChIInChI=1S/C14H16Cl2O4/c1-2-3-8-19-13(17)10-4-6-11(7-5-10)14(18)20-9-12(15)16/h4-7,12H,2-3,8-9H2,1H3
InChIKeyBNJZLSJZNILXGC-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.60
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(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720795
2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91720798
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate (CID 91692843) is 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCC(Cl)Cl)cc1.
What is the InChIKey of 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate?
The InChIKey is BNJZLSJZNILXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-2-3-8-19-13(17)10-4-6-11(7-5-10)14(18)20-9-12(15)16/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate?
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate has a molecular weight of 319.18 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).