2,2-dichloroethyl hexadecanoate

C18H34Cl2O2 — CID 527760

IUPAC2,2-dichloroethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C18H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h17H,2-16H2,1H3
InChIKeyKHCNMQCCZLLSQF-UHFFFAOYSA-N
MW353.37 g/mol
LogP6.81
Rot. Bonds16

About 2,2-dichloroethyl hexadecanoate

2,2-dichloroethyl hexadecanoate (PubChem CID 527760) has the molecular formula C18H34Cl2O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2,2-dichloroethyl hexadecanoate.

Molecular Properties

Compound Name2,2-dichloroethyl hexadecanoate
PubChem CID527760
Molecular FormulaC18H34Cl2O2
Molecular Weight353.37 g/mol
Exact Mass352.19
IUPAC Name2,2-dichloroethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C18H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h17H,2-16H2,1H3
InChIKeyKHCNMQCCZLLSQF-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
CID 91702908
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethyl hexadecanoate?
The IUPAC name of 2,2-dichloroethyl hexadecanoate (CID 527760) is 2,2-dichloroethyl hexadecanoate.
What is the SMILES notation for 2,2-dichloroethyl hexadecanoate?
The canonical SMILES for 2,2-dichloroethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 2,2-dichloroethyl hexadecanoate?
The InChIKey is KHCNMQCCZLLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h17H,2-16H2,1H3.
What are the key properties of 2,2-dichloroethyl hexadecanoate?
2,2-dichloroethyl hexadecanoate has a molecular weight of 353.37 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethyl hexadecanoate is sourced from PubChem (CID 527760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).