dimethyl 2-(2-methylpropanoyl)butanedioate

C10H16O5 — CID 45382056

IUPACdimethyl 2-(2-methylpropanoyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H16O5/c1-6(2)9(12)7(10(13)15-4)5-8(11)14-3/h6-7H,5H2,1-4H3
InChIKeyCQTDTVQOZZJIGZ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.56
Rot. Bonds5

About dimethyl 2-(2-methylpropanoyl)butanedioate

dimethyl 2-(2-methylpropanoyl)butanedioate (PubChem CID 45382056) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl 2-(2-methylpropanoyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpropanoyl)butanedioate
PubChem CID45382056
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl 2-(2-methylpropanoyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H16O5/c1-6(2)9(12)7(10(13)15-4)5-8(11)14-3/h6-7H,5H2,1-4H3
InChIKeyCQTDTVQOZZJIGZ-UHFFFAOYSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.56
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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Related Compounds

methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
CID 22165280
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3,4-dimethylpentanoate
CID 554058
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl 4-oxo-3-propanoylhexanoate
CID 50987809

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylpropanoyl)butanedioate?
The IUPAC name of dimethyl 2-(2-methylpropanoyl)butanedioate (CID 45382056) is dimethyl 2-(2-methylpropanoyl)butanedioate.
What is the SMILES notation for dimethyl 2-(2-methylpropanoyl)butanedioate?
The canonical SMILES for dimethyl 2-(2-methylpropanoyl)butanedioate is COC(=O)CC(C(=O)OC)C(=O)C(C)C.
What is the InChIKey of dimethyl 2-(2-methylpropanoyl)butanedioate?
The InChIKey is CQTDTVQOZZJIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(2)9(12)7(10(13)15-4)5-8(11)14-3/h6-7H,5H2,1-4H3.
What are the key properties of dimethyl 2-(2-methylpropanoyl)butanedioate?
dimethyl 2-(2-methylpropanoyl)butanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpropanoyl)butanedioate is sourced from PubChem (CID 45382056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).