(3-methyl-1-oxobutan-2-yl) butanoate

C9H16O3 — CID 174975126

IUPAC(3-methyl-1-oxobutan-2-yl) butanoate
SMILESCCCC(=O)OC(C=O)C(C)C
InChIInChI=1S/C9H16O3/c1-4-5-9(11)12-8(6-10)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyHBAKKJBSUCVAFO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About (3-methyl-1-oxobutan-2-yl) butanoate

(3-methyl-1-oxobutan-2-yl) butanoate (PubChem CID 174975126) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3-methyl-1-oxobutan-2-yl) butanoate.

Molecular Properties

Compound Name(3-methyl-1-oxobutan-2-yl) butanoate
PubChem CID174975126
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3-methyl-1-oxobutan-2-yl) butanoate
SMILESCCCC(=O)OC(C=O)C(C)C
InChIInChI=1S/C9H16O3/c1-4-5-9(11)12-8(6-10)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyHBAKKJBSUCVAFO-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
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

[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
1-formyloxyethyl butanoate
CID 54235883
3-formylheptan-4-yl butanoate
CID 173379831
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
3-methylbutan-2-yl icosanoate
CID 58052123
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
nonan-2-yl butanoate
CID 551252

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxobutan-2-yl) butanoate?
The IUPAC name of (3-methyl-1-oxobutan-2-yl) butanoate (CID 174975126) is (3-methyl-1-oxobutan-2-yl) butanoate.
What is the SMILES notation for (3-methyl-1-oxobutan-2-yl) butanoate?
The canonical SMILES for (3-methyl-1-oxobutan-2-yl) butanoate is CCCC(=O)OC(C=O)C(C)C.
What is the InChIKey of (3-methyl-1-oxobutan-2-yl) butanoate?
The InChIKey is HBAKKJBSUCVAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-9(11)12-8(6-10)7(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of (3-methyl-1-oxobutan-2-yl) butanoate?
(3-methyl-1-oxobutan-2-yl) butanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxobutan-2-yl) butanoate is sourced from PubChem (CID 174975126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).