dimethyl 2-butyl-2-(3-oxobutyl)propanedioate

C13H22O5 — CID 3783261

IUPACdimethyl 2-butyl-2-(3-oxobutyl)propanedioate
SMILESCCCCC(CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-5-6-8-13(11(15)17-3,12(16)18-4)9-7-10(2)14/h5-9H2,1-4H3
InChIKeyKFVJTRDLLGCOBL-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds8

About dimethyl 2-butyl-2-(3-oxobutyl)propanedioate

dimethyl 2-butyl-2-(3-oxobutyl)propanedioate (PubChem CID 3783261) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dimethyl 2-butyl-2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-butyl-2-(3-oxobutyl)propanedioate
PubChem CID3783261
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedimethyl 2-butyl-2-(3-oxobutyl)propanedioate
SMILESCCCCC(CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-5-6-8-13(11(15)17-3,12(16)18-4)9-7-10(2)14/h5-9H2,1-4H3
InChIKeyKFVJTRDLLGCOBL-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butyl-2-(3-oxobutyl)propanedioate?
The IUPAC name of dimethyl 2-butyl-2-(3-oxobutyl)propanedioate (CID 3783261) is dimethyl 2-butyl-2-(3-oxobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-butyl-2-(3-oxobutyl)propanedioate?
The canonical SMILES for dimethyl 2-butyl-2-(3-oxobutyl)propanedioate is CCCCC(CCC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butyl-2-(3-oxobutyl)propanedioate?
The InChIKey is KFVJTRDLLGCOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-6-8-13(11(15)17-3,12(16)18-4)9-7-10(2)14/h5-9H2,1-4H3.
What are the key properties of dimethyl 2-butyl-2-(3-oxobutyl)propanedioate?
dimethyl 2-butyl-2-(3-oxobutyl)propanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butyl-2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 3783261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).