dimethyl 2-(3-oxobutyl)propanedioate

C9H14O5 — CID 10035735

IUPACdimethyl 2-(3-oxobutyl)propanedioate
SMILESCOC(=O)C(CCC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-6(10)4-5-7(8(11)13-2)9(12)14-3/h7H,4-5H2,1-3H3
InChIKeyMDZCTQLQMJZNCH-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About dimethyl 2-(3-oxobutyl)propanedioate

dimethyl 2-(3-oxobutyl)propanedioate (PubChem CID 10035735) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl 2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxobutyl)propanedioate
PubChem CID10035735
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl 2-(3-oxobutyl)propanedioate
SMILESCOC(=O)C(CCC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-6(10)4-5-7(8(11)13-2)9(12)14-3/h7H,4-5H2,1-3H3
InChIKeyMDZCTQLQMJZNCH-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
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-(3-oxobutyl)propanedioate?
The IUPAC name of dimethyl 2-(3-oxobutyl)propanedioate (CID 10035735) is dimethyl 2-(3-oxobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-oxobutyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-oxobutyl)propanedioate is COC(=O)C(CCC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-oxobutyl)propanedioate?
The InChIKey is MDZCTQLQMJZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(10)4-5-7(8(11)13-2)9(12)14-3/h7H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-(3-oxobutyl)propanedioate?
dimethyl 2-(3-oxobutyl)propanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 10035735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).