(5S)-5-(3-methylbutanoyl)oxolan-2-one

C9H14O3 — CID 157301078

IUPAC(5S)-5-(3-methylbutanoyl)oxolan-2-one
SMILESCC(C)CC(=O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C9H14O3/c1-6(2)5-7(10)8-3-4-9(11)12-8/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyJCOYIMIAGHTWAD-QMMMGPOBSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds3

About (5S)-5-(3-methylbutanoyl)oxolan-2-one

(5S)-5-(3-methylbutanoyl)oxolan-2-one (PubChem CID 157301078) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5S)-5-(3-methylbutanoyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(3-methylbutanoyl)oxolan-2-one
PubChem CID157301078
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5S)-5-(3-methylbutanoyl)oxolan-2-one
SMILESCC(C)CC(=O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C9H14O3/c1-6(2)5-7(10)8-3-4-9(11)12-8/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyJCOYIMIAGHTWAD-QMMMGPOBSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-6-(3-methylbutanoyl)oxan-2-one
CID 157301081
5-(2-hydroxyacetyl)oxolan-2-one
CID 69254200
(5S)-5-undecanoyloxolan-2-one
CID 10800956
5-(8-hydroxyoctanoyl)oxolan-2-one
CID 15716528
3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
CID 10953524
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
N-[(1R)-1-iodoethyl]-5-oxooxolane-2-carboxamide
CID 153078842
2-(3-methylbutanoyl)cyclobutan-1-one
CID 58705335
methyl 5-oxooxolane-2-carboxylate
CID 558879
(5R)-5-prop-1-en-2-yloxolan-2-one
CID 12914394
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
CID 131155881

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methylbutanoyl)oxolan-2-one?
The IUPAC name of (5S)-5-(3-methylbutanoyl)oxolan-2-one (CID 157301078) is (5S)-5-(3-methylbutanoyl)oxolan-2-one.
What is the SMILES notation for (5S)-5-(3-methylbutanoyl)oxolan-2-one?
The canonical SMILES for (5S)-5-(3-methylbutanoyl)oxolan-2-one is CC(C)CC(=O)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-(3-methylbutanoyl)oxolan-2-one?
The InChIKey is JCOYIMIAGHTWAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)5-7(10)8-3-4-9(11)12-8/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of (5S)-5-(3-methylbutanoyl)oxolan-2-one?
(5S)-5-(3-methylbutanoyl)oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methylbutanoyl)oxolan-2-one is sourced from PubChem (CID 157301078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).