[(2R)-1-oxopropan-2-yl] butanoate

C7H12O3 — CID 124506646

IUPAC[(2R)-1-oxopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](C)C=O
InChIInChI=1S/C7H12O3/c1-3-4-7(9)10-6(2)5-8/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyJXOVRINZELLEBR-ZCFIWIBFSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds4

About [(2R)-1-oxopropan-2-yl] butanoate

[(2R)-1-oxopropan-2-yl] butanoate (PubChem CID 124506646) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(2R)-1-oxopropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R)-1-oxopropan-2-yl] butanoate
PubChem CID124506646
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name[(2R)-1-oxopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](C)C=O
InChIInChI=1S/C7H12O3/c1-3-4-7(9)10-6(2)5-8/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyJXOVRINZELLEBR-ZCFIWIBFSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
1-formyloxyethyl butanoate
CID 54235883
CID 174077427
CID 174077427
1-bromoethyl butanoate
CID 21202083
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
3-formylheptan-4-yl butanoate
CID 173379831
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-oxopropan-2-yl N-ethylcarbamate
CID 144603296
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
1-oxopropan-2-yl 2-methylhex-2-enoate
CID 175307016
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxopropan-2-yl] butanoate?
The IUPAC name of [(2R)-1-oxopropan-2-yl] butanoate (CID 124506646) is [(2R)-1-oxopropan-2-yl] butanoate.
What is the SMILES notation for [(2R)-1-oxopropan-2-yl] butanoate?
The canonical SMILES for [(2R)-1-oxopropan-2-yl] butanoate is CCCC(=O)O[C@H](C)C=O.
What is the InChIKey of [(2R)-1-oxopropan-2-yl] butanoate?
The InChIKey is JXOVRINZELLEBR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-7(9)10-6(2)5-8/h5-6H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of [(2R)-1-oxopropan-2-yl] butanoate?
[(2R)-1-oxopropan-2-yl] butanoate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxopropan-2-yl] butanoate is sourced from PubChem (CID 124506646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).