bis(1-chloropentyl) dodecanedioate

C22H40Cl2O4 — CID 174646222

IUPACbis(1-chloropentyl) dodecanedioate
SMILESCCCCC(Cl)OC(=O)CCCCCCCCCCC(=O)OC(Cl)CCCC
InChIInChI=1S/C22H40Cl2O4/c1-3-5-15-19(23)27-21(25)17-13-11-9-7-8-10-12-14-18-22(26)28-20(24)16-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyITVYNNSJMCQZRD-UHFFFAOYSA-N
MW439.46 g/mol
LogP7.48
Rot. Bonds19

About bis(1-chloropentyl) dodecanedioate

bis(1-chloropentyl) dodecanedioate (PubChem CID 174646222) has the molecular formula C22H40Cl2O4 and a molecular weight of 439.46 g/mol. Its IUPAC name is bis(1-chloropentyl) dodecanedioate.

Molecular Properties

Compound Namebis(1-chloropentyl) dodecanedioate
PubChem CID174646222
Molecular FormulaC22H40Cl2O4
Molecular Weight439.46 g/mol
Exact Mass438.23
IUPAC Namebis(1-chloropentyl) dodecanedioate
SMILESCCCCC(Cl)OC(=O)CCCCCCCCCCC(=O)OC(Cl)CCCC
InChIInChI=1S/C22H40Cl2O4/c1-3-5-15-19(23)27-21(25)17-13-11-9-7-8-10-12-14-18-22(26)28-20(24)16-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyITVYNNSJMCQZRD-UHFFFAOYSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 57.48
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

1-chloropropyl octanoate
CID 177226407
1-chloropentyl 2-aminoacetate
CID 155272437
nonan-5-yl octanoate
CID 175395766
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
dioctan-4-yl decanedioate
CID 89406892
diheptan-3-yl nonanedioate
CID 91752130
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
bis(1-chloropentyl) 2-hydroxybutanedioate
CID 174547129
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725

Frequently Asked Questions

What is the IUPAC name of bis(1-chloropentyl) dodecanedioate?
The IUPAC name of bis(1-chloropentyl) dodecanedioate (CID 174646222) is bis(1-chloropentyl) dodecanedioate.
What is the SMILES notation for bis(1-chloropentyl) dodecanedioate?
The canonical SMILES for bis(1-chloropentyl) dodecanedioate is CCCCC(Cl)OC(=O)CCCCCCCCCCC(=O)OC(Cl)CCCC.
What is the InChIKey of bis(1-chloropentyl) dodecanedioate?
The InChIKey is ITVYNNSJMCQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40Cl2O4/c1-3-5-15-19(23)27-21(25)17-13-11-9-7-8-10-12-14-18-22(26)28-20(24)16-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of bis(1-chloropentyl) dodecanedioate?
bis(1-chloropentyl) dodecanedioate has a molecular weight of 439.46 g/mol, XLogP of 7.48, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropentyl) dodecanedioate is sourced from PubChem (CID 174646222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).