2-butan-2-yl-3-oxopentanoic acid

C9H16O3 — CID 162254851

IUPAC2-butan-2-yl-3-oxopentanoic acid
SMILESCCC(=O)C(C(=O)O)C(C)CC
InChIInChI=1S/C9H16O3/c1-4-6(3)8(9(11)12)7(10)5-2/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeySCGMPNWRNLCHEZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds5

About 2-butan-2-yl-3-oxopentanoic acid

2-butan-2-yl-3-oxopentanoic acid (PubChem CID 162254851) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-butan-2-yl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-oxopentanoic acid
PubChem CID162254851
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-butan-2-yl-3-oxopentanoic acid
SMILESCCC(=O)C(C(=O)O)C(C)CC
InChIInChI=1S/C9H16O3/c1-4-6(3)8(9(11)12)7(10)5-2/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeySCGMPNWRNLCHEZ-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-butan-2-yl-3-oxopentanoic acid?
The IUPAC name of 2-butan-2-yl-3-oxopentanoic acid (CID 162254851) is 2-butan-2-yl-3-oxopentanoic acid.
What is the SMILES notation for 2-butan-2-yl-3-oxopentanoic acid?
The canonical SMILES for 2-butan-2-yl-3-oxopentanoic acid is CCC(=O)C(C(=O)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-oxopentanoic acid?
The InChIKey is SCGMPNWRNLCHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6(3)8(9(11)12)7(10)5-2/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-butan-2-yl-3-oxopentanoic acid?
2-butan-2-yl-3-oxopentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-oxopentanoic acid is sourced from PubChem (CID 162254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).