(2S)-3-oxo-2-propylpentanoic acid

C8H14O3 — CID 40565903

IUPAC(2S)-3-oxo-2-propylpentanoic acid
SMILESCCC[C@H](C(=O)O)C(=O)CC
InChIInChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyPPYHXKUZTSZTQU-LURJTMIESA-N
MW158.20 g/mol
LogP1.47
Rot. Bonds5

About (2S)-3-oxo-2-propylpentanoic acid

(2S)-3-oxo-2-propylpentanoic acid (PubChem CID 40565903) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S)-3-oxo-2-propylpentanoic acid.

Molecular Properties

Compound Name(2S)-3-oxo-2-propylpentanoic acid
PubChem CID40565903
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2S)-3-oxo-2-propylpentanoic acid
SMILESCCC[C@H](C(=O)O)C(=O)CC
InChIInChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeyPPYHXKUZTSZTQU-LURJTMIESA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.47
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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Related Compounds

dihydroxy(oxo)phosphanium;2-propylpropanedioic acid
CID 174636212
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
(4R)-4-methylheptan-3-one
CID 12696684
(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
2-hydroxy-3-oxopentanoic acid
CID 71338185
4,5-dimethyloctan-3-one
CID 107895813
4-aminoheptan-3-one;ethane
CID 143359235
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
2-methylpentane;2-methylpentan-3-one
CID 160798944
2,7-bis(2-acetyl-3-oxopentyl)octanedioic acid
CID 175949594
2-octanoylhexadecanoic acid
CID 159011592

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-2-propylpentanoic acid?
The IUPAC name of (2S)-3-oxo-2-propylpentanoic acid (CID 40565903) is (2S)-3-oxo-2-propylpentanoic acid.
What is the SMILES notation for (2S)-3-oxo-2-propylpentanoic acid?
The canonical SMILES for (2S)-3-oxo-2-propylpentanoic acid is CCC[C@H](C(=O)O)C(=O)CC.
What is the InChIKey of (2S)-3-oxo-2-propylpentanoic acid?
The InChIKey is PPYHXKUZTSZTQU-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-3-oxo-2-propylpentanoic acid?
(2S)-3-oxo-2-propylpentanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-2-propylpentanoic acid is sourced from PubChem (CID 40565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).