diethyl 4-chloro-2,2,4-trimethylhexanedioate

C13H23ClO4 — CID 131861412

IUPACdiethyl 4-chloro-2,2,4-trimethylhexanedioate
SMILESCCOC(=O)CC(C)(Cl)CC(C)(C)C(=O)OCC
InChIInChI=1S/C13H23ClO4/c1-6-17-10(15)8-13(5,14)9-12(3,4)11(16)18-7-2/h6-9H2,1-5H3
InChIKeyBZYYSRCNJJIDDS-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.92
Rot. Bonds7

About diethyl 4-chloro-2,2,4-trimethylhexanedioate

diethyl 4-chloro-2,2,4-trimethylhexanedioate (PubChem CID 131861412) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is diethyl 4-chloro-2,2,4-trimethylhexanedioate.

Molecular Properties

Compound Namediethyl 4-chloro-2,2,4-trimethylhexanedioate
PubChem CID131861412
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Namediethyl 4-chloro-2,2,4-trimethylhexanedioate
SMILESCCOC(=O)CC(C)(Cl)CC(C)(C)C(=O)OCC
InChIInChI=1S/C13H23ClO4/c1-6-17-10(15)8-13(5,14)9-12(3,4)11(16)18-7-2/h6-9H2,1-5H3
InChIKeyBZYYSRCNJJIDDS-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3,3-dimethylbutanoate;methane
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ethyl 4-fluorosulfanyl-2,2,4-trimethylpentanoate
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triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
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ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
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ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate
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2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
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ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
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ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 2-chloro-2-methoxypropanoate
CID 139826833

Frequently Asked Questions

What is the IUPAC name of diethyl 4-chloro-2,2,4-trimethylhexanedioate?
The IUPAC name of diethyl 4-chloro-2,2,4-trimethylhexanedioate (CID 131861412) is diethyl 4-chloro-2,2,4-trimethylhexanedioate.
What is the SMILES notation for diethyl 4-chloro-2,2,4-trimethylhexanedioate?
The canonical SMILES for diethyl 4-chloro-2,2,4-trimethylhexanedioate is CCOC(=O)CC(C)(Cl)CC(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 4-chloro-2,2,4-trimethylhexanedioate?
The InChIKey is BZYYSRCNJJIDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO4/c1-6-17-10(15)8-13(5,14)9-12(3,4)11(16)18-7-2/h6-9H2,1-5H3.
What are the key properties of diethyl 4-chloro-2,2,4-trimethylhexanedioate?
diethyl 4-chloro-2,2,4-trimethylhexanedioate has a molecular weight of 278.78 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-chloro-2,2,4-trimethylhexanedioate is sourced from PubChem (CID 131861412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).