bis(4-chlorobutyl) butanedioate

C12H20Cl2O4 — CID 87755662

IUPACbis(4-chlorobutyl) butanedioate
SMILESO=C(CCC(=O)OCCCCCl)OCCCCCl
InChIInChI=1S/C12H20Cl2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2
InChIKeyYTLHOPAXJRMGCY-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.89
Rot. Bonds11

About bis(4-chlorobutyl) butanedioate

bis(4-chlorobutyl) butanedioate (PubChem CID 87755662) has the molecular formula C12H20Cl2O4 and a molecular weight of 299.19 g/mol. Its IUPAC name is bis(4-chlorobutyl) butanedioate.

Molecular Properties

Compound Namebis(4-chlorobutyl) butanedioate
PubChem CID87755662
Molecular FormulaC12H20Cl2O4
Molecular Weight299.19 g/mol
Exact Mass298.07
IUPAC Namebis(4-chlorobutyl) butanedioate
SMILESO=C(CCC(=O)OCCCCCl)OCCCCCl
InChIInChI=1S/C12H20Cl2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2
InChIKeyYTLHOPAXJRMGCY-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.89
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'}

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Related Compounds

bis(4-chlorobutyl) hexanedioate
CID 21195037
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
pentyl 5-chloropentanoate
CID 522389
1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
CID 91694480
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
3-chloropropyl 3-hydroxypropanoate
CID 54357408
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorobutyl) butanedioate?
The IUPAC name of bis(4-chlorobutyl) butanedioate (CID 87755662) is bis(4-chlorobutyl) butanedioate.
What is the SMILES notation for bis(4-chlorobutyl) butanedioate?
The canonical SMILES for bis(4-chlorobutyl) butanedioate is O=C(CCC(=O)OCCCCCl)OCCCCCl.
What is the InChIKey of bis(4-chlorobutyl) butanedioate?
The InChIKey is YTLHOPAXJRMGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2.
What are the key properties of bis(4-chlorobutyl) butanedioate?
bis(4-chlorobutyl) butanedioate has a molecular weight of 299.19 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobutyl) butanedioate is sourced from PubChem (CID 87755662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).