(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate

C8H10O5 — CID 87528718

IUPAC(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
SMILESCC(C=O)C(=O)OC(=O)C(C)C=O
InChIInChI=1S/C8H10O5/c1-5(3-9)7(11)13-8(12)6(2)4-10/h3-6H,1-2H3
InChIKeyYCQPRMQWNLEPPY-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.27
Rot. Bonds4

About (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate

(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate (PubChem CID 87528718) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
PubChem CID87528718
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
SMILESCC(C=O)C(=O)OC(=O)C(C)C=O
InChIInChI=1S/C8H10O5/c1-5(3-9)7(11)13-8(12)6(2)4-10/h3-6H,1-2H3
InChIKeyYCQPRMQWNLEPPY-UHFFFAOYSA-N
XLogP-0.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
2,4-dimethyl-3-oxopentanedial
CID 59445454
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
methyl 2-methyl-3-oxopropanoate;toluene
CID 143054550
2-methyl-3-oxopent-4-enal
CID 123435726
2-methyl-N,3-dioxopropanamide
CID 123893329
2-fluoropropanoyl 2-fluoropropanoate
CID 57174610
prop-2-enoyl 2-methylbut-3-enoate
CID 174358107
ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
CID 175017150
(E)-2,3-dimethylpent-3-enal
CID 19695132
4-methyl-3,5-dioxopentanoic acid
CID 57040126
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 88750735

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate?
The IUPAC name of (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate (CID 87528718) is (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate.
What is the SMILES notation for (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate?
The canonical SMILES for (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate is CC(C=O)C(=O)OC(=O)C(C)C=O.
What is the InChIKey of (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate?
The InChIKey is YCQPRMQWNLEPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(3-9)7(11)13-8(12)6(2)4-10/h3-6H,1-2H3.
What are the key properties of (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate?
(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate has a molecular weight of 186.16 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate is sourced from PubChem (CID 87528718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).