(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one

C9H14O4 — CID 23256733

IUPAC(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
SMILESCCCC(=O)[C@H]1C(=O)OC[C@@H]1CO
InChIInChI=1S/C9H14O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyFTLILBHSSONTBQ-XPUUQOCRSA-N
MW186.21 g/mol
LogP0.14
Rot. Bonds4

About (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one

(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one (PubChem CID 23256733) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
PubChem CID23256733
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one
SMILESCCCC(=O)[C@H]1C(=O)OC[C@@H]1CO
InChIInChI=1S/C9H14O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeyFTLILBHSSONTBQ-XPUUQOCRSA-N
XLogP0.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
CID 15109416
(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
CID 23241315
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
CID 102031653
(3R,4R)-3-amino-4-(hydroxymethyl)oxolan-2-one
CID 146155024
4-(3-oxobutyl)-3-propyloxolan-2-one
CID 86573717
3-butanoyloxepan-2-one
CID 139651145
3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one
CID 167625763
2-butanoylcyclopentane-1,3-dione
CID 18504539
6,7-dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one
CID 10243736
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one (CID 23256733) is (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one is CCCC(=O)[C@H]1C(=O)OC[C@@H]1CO.
What is the InChIKey of (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is FTLILBHSSONTBQ-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6,8,10H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one?
(3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-butanoyl-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 23256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).