(2-methyl-3-oxobutyl) propanoate

C8H14O3 — CID 87670763

IUPAC(2-methyl-3-oxobutyl) propanoate
SMILESCCC(=O)OCC(C)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-8(10)11-5-6(2)7(3)9/h6H,4-5H2,1-3H3
InChIKeyAVAKBGLUMUFYDJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds4

About (2-methyl-3-oxobutyl) propanoate

(2-methyl-3-oxobutyl) propanoate (PubChem CID 87670763) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2-methyl-3-oxobutyl) propanoate.

Molecular Properties

Compound Name(2-methyl-3-oxobutyl) propanoate
PubChem CID87670763
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2-methyl-3-oxobutyl) propanoate
SMILESCCC(=O)OCC(C)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-8(10)11-5-6(2)7(3)9/h6H,4-5H2,1-3H3
InChIKeyAVAKBGLUMUFYDJ-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
2-(ethylamino)propyl propanoate
CID 153018782
2-methylhexyl propanoate
CID 14933483
2-cyanopropyl propanoate
CID 126994397
2-methylhex-5-enyl propanoate
CID 139914758
3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one
CID 23594106
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobutyl) propanoate?
The IUPAC name of (2-methyl-3-oxobutyl) propanoate (CID 87670763) is (2-methyl-3-oxobutyl) propanoate.
What is the SMILES notation for (2-methyl-3-oxobutyl) propanoate?
The canonical SMILES for (2-methyl-3-oxobutyl) propanoate is CCC(=O)OCC(C)C(C)=O.
What is the InChIKey of (2-methyl-3-oxobutyl) propanoate?
The InChIKey is AVAKBGLUMUFYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-8(10)11-5-6(2)7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of (2-methyl-3-oxobutyl) propanoate?
(2-methyl-3-oxobutyl) propanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobutyl) propanoate is sourced from PubChem (CID 87670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).