1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate

C23H42Cl2O4 — CID 91709286

IUPAC1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(Cl)Cl
InChIInChI=1S/C23H42Cl2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-28-21(26)23(5-2,6-3)22(27)29-19-20(24)25/h20H,4-19H2,1-3H3
InChIKeyHKRLEKGIESRQBC-UHFFFAOYSA-N
MW453.49 g/mol
LogP7.38
Rot. Bonds19

About 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate

1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate (PubChem CID 91709286) has the molecular formula C23H42Cl2O4 and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
PubChem CID91709286
Molecular FormulaC23H42Cl2O4
Molecular Weight453.49 g/mol
Exact Mass452.25
IUPAC Name1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(Cl)Cl
InChIInChI=1S/C23H42Cl2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-28-21(26)23(5-2,6-3)22(27)29-19-20(24)25/h20H,4-19H2,1-3H3
InChIKeyHKRLEKGIESRQBC-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 57.38
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-(2,2-dichloroethyl) 2,2-diethylpropanedioate
CID 91706084
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-(2,4,4-trimethylpentyl) 3-O-undecyl 2,2-diethylpropanedioate
CID 91693442
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate (CID 91709286) is 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate?
The InChIKey is HKRLEKGIESRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42Cl2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-28-21(26)23(5-2,6-3)22(27)29-19-20(24)25/h20H,4-19H2,1-3H3.
What are the key properties of 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate?
1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate has a molecular weight of 453.49 g/mol, XLogP of 7.38, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dichloroethyl) 3-O-tetradecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).