bis(4-chlorobutyl) hexanedioate

C14H24Cl2O4 — CID 21195037

IUPACbis(4-chlorobutyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCCCl)OCCCCCl
InChIInChI=1S/C14H24Cl2O4/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h1-12H2
InChIKeyCHBMJHWVAIPKBW-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.67
Rot. Bonds13

About bis(4-chlorobutyl) hexanedioate

bis(4-chlorobutyl) hexanedioate (PubChem CID 21195037) has the molecular formula C14H24Cl2O4 and a molecular weight of 327.25 g/mol. Its IUPAC name is bis(4-chlorobutyl) hexanedioate.

Molecular Properties

Compound Namebis(4-chlorobutyl) hexanedioate
PubChem CID21195037
Molecular FormulaC14H24Cl2O4
Molecular Weight327.25 g/mol
Exact Mass326.11
IUPAC Namebis(4-chlorobutyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCCCl)OCCCCCl
InChIInChI=1S/C14H24Cl2O4/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h1-12H2
InChIKeyCHBMJHWVAIPKBW-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.67
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) butanedioate
CID 87755662
pentyl 5-chloropentanoate
CID 522389
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
3-chloropropyl tridecanoate
CID 162712802
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
3-chloropropyl 3-hydroxypropanoate
CID 54357408

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorobutyl) hexanedioate?
The IUPAC name of bis(4-chlorobutyl) hexanedioate (CID 21195037) is bis(4-chlorobutyl) hexanedioate.
What is the SMILES notation for bis(4-chlorobutyl) hexanedioate?
The canonical SMILES for bis(4-chlorobutyl) hexanedioate is O=C(CCCCC(=O)OCCCCCl)OCCCCCl.
What is the InChIKey of bis(4-chlorobutyl) hexanedioate?
The InChIKey is CHBMJHWVAIPKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2O4/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16/h1-12H2.
What are the key properties of bis(4-chlorobutyl) hexanedioate?
bis(4-chlorobutyl) hexanedioate has a molecular weight of 327.25 g/mol, XLogP of 3.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobutyl) hexanedioate is sourced from PubChem (CID 21195037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).