(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one

C9H16O3 — CID 15655516

IUPAC(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one
SMILESCCCC[C@H]1CC(=O)O[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-2-3-4-7-5-9(11)12-8(7)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeySKJUEUZKMLSUQQ-JGVFFNPUSA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds4

About (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one

(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one (PubChem CID 15655516) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one
PubChem CID15655516
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one
SMILESCCCC[C@H]1CC(=O)O[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-2-3-4-7-5-9(11)12-8(7)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeySKJUEUZKMLSUQQ-JGVFFNPUSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester
CID 23497921
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
3-(2-Hydroxymethyl-5-oxo-tetrahydro-furan-2-yl)-propionic acid tetradecyl ester
CID 10810093
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
3-((S)-2-Hydroxymethyl-5-oxo-tetrahydro-furan-2-yl)-propionic acid tetradecyl ester
CID 10691450
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481
Debilisone A
CID 46919580
Debilisone B
CID 46919581
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one (CID 15655516) is (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one is CCCC[C@H]1CC(=O)O[C@@H]1CO.
What is the InChIKey of (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is SKJUEUZKMLSUQQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-7-5-9(11)12-8(7)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one?
(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 15655516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).