4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate

C21H38Cl2O4 — CID 91702908

IUPAC4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C21H38Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-20(24)15-16-21(25)27-18-19(22)23/h19H,2-18H2,1H3
InChIKeySLAPQLXXZFVIOI-UHFFFAOYSA-N
MW425.44 g/mol
LogP6.75
Rot. Bonds19

About 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate

4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate (PubChem CID 91702908) has the molecular formula C21H38Cl2O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
PubChem CID91702908
Molecular FormulaC21H38Cl2O4
Molecular Weight425.44 g/mol
Exact Mass424.21
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C21H38Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-20(24)15-16-21(25)27-18-19(22)23/h19H,2-18H2,1H3
InChIKeySLAPQLXXZFVIOI-UHFFFAOYSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 56.75
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

2,2-dichloroethyl hexadecanoate
CID 527760
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
CID 91708842
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
CID 91692830
CID 172796550
CID 172796550
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate (CID 91702908) is 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate is CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate?
The InChIKey is SLAPQLXXZFVIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-20(24)15-16-21(25)27-18-19(22)23/h19H,2-18H2,1H3.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate?
4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate has a molecular weight of 425.44 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate is sourced from PubChem (CID 91702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).