3-ethyl-2,2-dimethyl-4-oxopentanoic acid

C9H16O3 — CID 174469035

IUPAC3-ethyl-2,2-dimethyl-4-oxopentanoic acid
SMILESCCC(C(C)=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-5-7(6(2)10)9(3,4)8(11)12/h7H,5H2,1-4H3,(H,11,12)
InChIKeyQNAUVXRFXIPUGE-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds4

About 3-ethyl-2,2-dimethyl-4-oxopentanoic acid

3-ethyl-2,2-dimethyl-4-oxopentanoic acid (PubChem CID 174469035) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethyl-4-oxopentanoic acid.

Molecular Properties

Compound Name3-ethyl-2,2-dimethyl-4-oxopentanoic acid
PubChem CID174469035
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-ethyl-2,2-dimethyl-4-oxopentanoic acid
SMILESCCC(C(C)=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H16O3/c1-5-7(6(2)10)9(3,4)8(11)12/h7H,5H2,1-4H3,(H,11,12)
InChIKeyQNAUVXRFXIPUGE-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-dimethyl-4-oxopentanoic acid?
The IUPAC name of 3-ethyl-2,2-dimethyl-4-oxopentanoic acid (CID 174469035) is 3-ethyl-2,2-dimethyl-4-oxopentanoic acid.
What is the SMILES notation for 3-ethyl-2,2-dimethyl-4-oxopentanoic acid?
The canonical SMILES for 3-ethyl-2,2-dimethyl-4-oxopentanoic acid is CCC(C(C)=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-ethyl-2,2-dimethyl-4-oxopentanoic acid?
The InChIKey is QNAUVXRFXIPUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(6(2)10)9(3,4)8(11)12/h7H,5H2,1-4H3,(H,11,12).
What are the key properties of 3-ethyl-2,2-dimethyl-4-oxopentanoic acid?
3-ethyl-2,2-dimethyl-4-oxopentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethyl-4-oxopentanoic acid is sourced from PubChem (CID 174469035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).