3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one

C7H12O4 — CID 56936039

IUPAC3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one
SMILESCC(O)C1(O)C(=O)OCC1C
InChIInChI=1S/C7H12O4/c1-4-3-11-6(9)7(4,10)5(2)8/h4-5,8,10H,3H2,1-2H3
InChIKeyAAMXRZJYSRMQQF-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.71
Rot. Bonds1

About 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one

3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one (PubChem CID 56936039) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one
PubChem CID56936039
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one
SMILESCC(O)C1(O)C(=O)OCC1C
InChIInChI=1S/C7H12O4/c1-4-3-11-6(9)7(4,10)5(2)8/h4-5,8,10H,3H2,1-2H3
InChIKeyAAMXRZJYSRMQQF-UHFFFAOYSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one?
The IUPAC name of 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one (CID 56936039) is 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one.
What is the SMILES notation for 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one?
The canonical SMILES for 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one is CC(O)C1(O)C(=O)OCC1C.
What is the InChIKey of 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one?
The InChIKey is AAMXRZJYSRMQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-3-11-6(9)7(4,10)5(2)8/h4-5,8,10H,3H2,1-2H3.
What are the key properties of 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one?
3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one has a molecular weight of 160.17 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-hydroxyethyl)-4-methyloxolan-2-one is sourced from PubChem (CID 56936039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).