dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate

C7H10O5 — CID 134715323

IUPACdimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C](=O)[13C](=O)OC
InChIInChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3/i3+1,4+1,5+1,6+1,7+1
InChIKeyTXIXSLPEABAEHP-SLOBMOILSA-N
MW179.11 g/mol
LogP-0.32
Rot. Bonds4

About dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate

dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate (PubChem CID 134715323) has the molecular formula C7H10O5 and a molecular weight of 179.11 g/mol. Its IUPAC name is dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
PubChem CID134715323
Molecular FormulaC7H10O5
Molecular Weight179.11 g/mol
Exact Mass179.07
IUPAC Namedimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
SMILESCO[13C](=O)[13CH2][13CH2][13C](=O)[13C](=O)OC
InChIInChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3/i3+1,4+1,5+1,6+1,7+1
InChIKeyTXIXSLPEABAEHP-SLOBMOILSA-N
XLogP-0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.11
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-oxopentanedioate
CID 25775
4-methoxy-4-oxobutanoate
CID 6930703
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 90129042
dimethyl (2E)-2-(bromomethylidene)pentanedioate
CID 11776917
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate?
The IUPAC name of dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate (CID 134715323) is dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate.
What is the SMILES notation for dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate?
The canonical SMILES for dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate is CO[13C](=O)[13CH2][13CH2][13C](=O)[13C](=O)OC.
What is the InChIKey of dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate?
The InChIKey is TXIXSLPEABAEHP-SLOBMOILSA-N. The full InChI is InChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3/i3+1,4+1,5+1,6+1,7+1.
What are the key properties of dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate?
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate has a molecular weight of 179.11 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate is sourced from PubChem (CID 134715323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).