2-methyl-2-(3-oxobutyl)oxolan-3-one

C9H14O3 — CID 130037810

IUPAC2-methyl-2-(3-oxobutyl)oxolan-3-one
SMILESCC(=O)CCC1(C)OCCC1=O
InChIInChI=1S/C9H14O3/c1-7(10)3-5-9(2)8(11)4-6-12-9/h3-6H2,1-2H3
InChIKeyGJBGHBDMZXOAKO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.10
Rot. Bonds3

About 2-methyl-2-(3-oxobutyl)oxolan-3-one

2-methyl-2-(3-oxobutyl)oxolan-3-one (PubChem CID 130037810) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-2-(3-oxobutyl)oxolan-3-one.

Molecular Properties

Compound Name2-methyl-2-(3-oxobutyl)oxolan-3-one
PubChem CID130037810
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-methyl-2-(3-oxobutyl)oxolan-3-one
SMILESCC(=O)CCC1(C)OCCC1=O
InChIInChI=1S/C9H14O3/c1-7(10)3-5-9(2)8(11)4-6-12-9/h3-6H2,1-2H3
InChIKeyGJBGHBDMZXOAKO-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
CID 25171983
2,2-dimethyloxolan-3-one
CID 13010294
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
2,2-dihydroxyoxolan-3-one
CID 141279517
1-methyl-1-(3-oxobutyl)-3,4-dihydronaphthalen-2-one
CID 15148757
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
cis-(2R,3S)-2-methyl-3-[(1S)-1-(3-methylbutoxy)ethyl]-2-(3-oxobutyl)cyclopentan-1-one
CID 11076912
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde
CID 71390522
7,7,9,9-tetramethyl-1-oxaspiro[4.5]decan-4-one
CID 165459405
4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
CID 13462259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxobutyl)oxolan-3-one?
The IUPAC name of 2-methyl-2-(3-oxobutyl)oxolan-3-one (CID 130037810) is 2-methyl-2-(3-oxobutyl)oxolan-3-one.
What is the SMILES notation for 2-methyl-2-(3-oxobutyl)oxolan-3-one?
The canonical SMILES for 2-methyl-2-(3-oxobutyl)oxolan-3-one is CC(=O)CCC1(C)OCCC1=O.
What is the InChIKey of 2-methyl-2-(3-oxobutyl)oxolan-3-one?
The InChIKey is GJBGHBDMZXOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)3-5-9(2)8(11)4-6-12-9/h3-6H2,1-2H3.
What are the key properties of 2-methyl-2-(3-oxobutyl)oxolan-3-one?
2-methyl-2-(3-oxobutyl)oxolan-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxobutyl)oxolan-3-one is sourced from PubChem (CID 130037810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).