4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol

C9H16O3 — CID 135064150

IUPAC4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol
SMILESCC1(CC2(O)CCOCC2)CO1
InChIInChI=1S/C9H16O3/c1-8(7-12-8)6-9(10)2-4-11-5-3-9/h10H,2-7H2,1H3
InChIKeyMKAATPIMIZYLHA-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.71
Rot. Bonds2

About 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol

4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol (PubChem CID 135064150) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol
PubChem CID135064150
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol
SMILESCC1(CC2(O)CCOCC2)CO1
InChIInChI=1S/C9H16O3/c1-8(7-12-8)6-9(10)2-4-11-5-3-9/h10H,2-7H2,1H3
InChIKeyMKAATPIMIZYLHA-UHFFFAOYSA-N
XLogP0.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol?
The IUPAC name of 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol (CID 135064150) is 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol?
The canonical SMILES for 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol is CC1(CC2(O)CCOCC2)CO1.
What is the InChIKey of 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol?
The InChIKey is MKAATPIMIZYLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(7-12-8)6-9(10)2-4-11-5-3-9/h10H,2-7H2,1H3.
What are the key properties of 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol?
4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol has a molecular weight of 172.22 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyloxiran-2-yl)methyl]oxan-4-ol is sourced from PubChem (CID 135064150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).