3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one

C9H14O3 — CID 88519971

IUPAC3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one
SMILESO=C1OC1CC1CCCCC1O
InChIInChI=1S/C9H14O3/c10-7-4-2-1-3-6(7)5-8-9(11)12-8/h6-8,10H,1-5H2
InChIKeyQFBVSNQXJDJHHT-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.85
Rot. Bonds2

About 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one

3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one (PubChem CID 88519971) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one
PubChem CID88519971
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one
SMILESO=C1OC1CC1CCCCC1O
InChIInChI=1S/C9H14O3/c10-7-4-2-1-3-6(7)5-8-9(11)12-8/h6-8,10H,1-5H2
InChIKeyQFBVSNQXJDJHHT-UHFFFAOYSA-N
XLogP0.85
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.85
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 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one?
The IUPAC name of 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one (CID 88519971) is 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one is O=C1OC1CC1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one?
The InChIKey is QFBVSNQXJDJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-7-4-2-1-3-6(7)5-8-9(11)12-8/h6-8,10H,1-5H2.
What are the key properties of 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one?
3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)methyl]oxiran-2-one is sourced from PubChem (CID 88519971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).