2-methyl-2-(3-oxopentyl)propanedioic acid

C9H14O5 — CID 87350263

IUPAC2-methyl-2-(3-oxopentyl)propanedioic acid
SMILESCCC(=O)CCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-6(10)4-5-9(2,7(11)12)8(13)14/h3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCIRYAOHXWDMMIF-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.92
Rot. Bonds6

About 2-methyl-2-(3-oxopentyl)propanedioic acid

2-methyl-2-(3-oxopentyl)propanedioic acid (PubChem CID 87350263) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-methyl-2-(3-oxopentyl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(3-oxopentyl)propanedioic acid
PubChem CID87350263
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-methyl-2-(3-oxopentyl)propanedioic acid
SMILESCCC(=O)CCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-6(10)4-5-9(2,7(11)12)8(13)14/h3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCIRYAOHXWDMMIF-UHFFFAOYSA-N
XLogP0.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
2,2-dimethyl-5-oxoheptanal
CID 10419414
2,2-dimethylpentane;hexan-3-one;tungsten(2+)
CID 162055224
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
2-heptyl-2-methylpropanedioic acid
CID 89147986
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
hydrogen peroxide;pentan-3-one
CID 18361632
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
4,7-dioxononanoic acid
CID 131853038
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
6,6-difluoro-6-phenylhexan-3-one
CID 116789877
heptadecane-3,7,11,15-tetrone
CID 160942813

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxopentyl)propanedioic acid?
The IUPAC name of 2-methyl-2-(3-oxopentyl)propanedioic acid (CID 87350263) is 2-methyl-2-(3-oxopentyl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(3-oxopentyl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(3-oxopentyl)propanedioic acid is CCC(=O)CCC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-oxopentyl)propanedioic acid?
The InChIKey is CIRYAOHXWDMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-6(10)4-5-9(2,7(11)12)8(13)14/h3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-2-(3-oxopentyl)propanedioic acid?
2-methyl-2-(3-oxopentyl)propanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxopentyl)propanedioic acid is sourced from PubChem (CID 87350263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).