dibutyl 2-chloro-2-ethylpropanedioate

C13H23ClO4 — CID 23073654

IUPACdibutyl 2-chloro-2-ethylpropanedioate
SMILESCCCCOC(=O)C(Cl)(CC)C(=O)OCCCC
InChIInChI=1S/C13H23ClO4/c1-4-7-9-17-11(15)13(14,6-3)12(16)18-10-8-5-2/h4-10H2,1-3H3
InChIKeyGTBANQBQKQDAOX-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.06
Rot. Bonds9

About dibutyl 2-chloro-2-ethylpropanedioate

dibutyl 2-chloro-2-ethylpropanedioate (PubChem CID 23073654) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is dibutyl 2-chloro-2-ethylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-chloro-2-ethylpropanedioate
PubChem CID23073654
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Namedibutyl 2-chloro-2-ethylpropanedioate
SMILESCCCCOC(=O)C(Cl)(CC)C(=O)OCCCC
InChIInChI=1S/C13H23ClO4/c1-4-7-9-17-11(15)13(14,6-3)12(16)18-10-8-5-2/h4-10H2,1-3H3
InChIKeyGTBANQBQKQDAOX-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-chloro-2-ethylpropanedioate?
The IUPAC name of dibutyl 2-chloro-2-ethylpropanedioate (CID 23073654) is dibutyl 2-chloro-2-ethylpropanedioate.
What is the SMILES notation for dibutyl 2-chloro-2-ethylpropanedioate?
The canonical SMILES for dibutyl 2-chloro-2-ethylpropanedioate is CCCCOC(=O)C(Cl)(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-chloro-2-ethylpropanedioate?
The InChIKey is GTBANQBQKQDAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO4/c1-4-7-9-17-11(15)13(14,6-3)12(16)18-10-8-5-2/h4-10H2,1-3H3.
What are the key properties of dibutyl 2-chloro-2-ethylpropanedioate?
dibutyl 2-chloro-2-ethylpropanedioate has a molecular weight of 278.78 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-chloro-2-ethylpropanedioate is sourced from PubChem (CID 23073654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).