3-(3-hydroxy-2-methylpropyl)oxan-4-ol

C9H18O3 — CID 106471163

IUPAC3-(3-hydroxy-2-methylpropyl)oxan-4-ol
SMILESCC(CO)CC1COCCC1O
InChIInChI=1S/C9H18O3/c1-7(5-10)4-8-6-12-3-2-9(8)11/h7-11H,2-6H2,1H3
InChIKeyWASDUYAVOXKHKO-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.40
Rot. Bonds3

About 3-(3-hydroxy-2-methylpropyl)oxan-4-ol

3-(3-hydroxy-2-methylpropyl)oxan-4-ol (PubChem CID 106471163) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)oxan-4-ol.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)oxan-4-ol
PubChem CID106471163
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-(3-hydroxy-2-methylpropyl)oxan-4-ol
SMILESCC(CO)CC1COCCC1O
InChIInChI=1S/C9H18O3/c1-7(5-10)4-8-6-12-3-2-9(8)11/h7-11H,2-6H2,1H3
InChIKeyWASDUYAVOXKHKO-UHFFFAOYSA-N
XLogP0.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)oxan-4-ol?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)oxan-4-ol (CID 106471163) is 3-(3-hydroxy-2-methylpropyl)oxan-4-ol.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)oxan-4-ol?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)oxan-4-ol is CC(CO)CC1COCCC1O.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)oxan-4-ol?
The InChIKey is WASDUYAVOXKHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(5-10)4-8-6-12-3-2-9(8)11/h7-11H,2-6H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)oxan-4-ol?
3-(3-hydroxy-2-methylpropyl)oxan-4-ol has a molecular weight of 174.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)oxan-4-ol is sourced from PubChem (CID 106471163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).