[(2R,3R)-3-hexyloxiran-2-yl]methanol

C9H18O2 — CID 10898969

IUPAC[(2R,3R)-3-hexyloxiran-2-yl]methanol
SMILESCCCCCC[C@H]1O[C@@H]1CO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-8-9(7-10)11-8/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUDSPJJHSJCWGQS-RKDXNWHRSA-N
MW158.24 g/mol
LogP1.72
Rot. Bonds6

About [(2R,3R)-3-hexyloxiran-2-yl]methanol

[(2R,3R)-3-hexyloxiran-2-yl]methanol (PubChem CID 10898969) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is [(2R,3R)-3-hexyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-3-hexyloxiran-2-yl]methanol
PubChem CID10898969
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name[(2R,3R)-3-hexyloxiran-2-yl]methanol
SMILESCCCCCC[C@H]1O[C@@H]1CO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-8-9(7-10)11-8/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUDSPJJHSJCWGQS-RKDXNWHRSA-N
XLogP1.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-hexyloxiran-2-yl]methanol?
The IUPAC name of [(2R,3R)-3-hexyloxiran-2-yl]methanol (CID 10898969) is [(2R,3R)-3-hexyloxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-3-hexyloxiran-2-yl]methanol?
The canonical SMILES for [(2R,3R)-3-hexyloxiran-2-yl]methanol is CCCCCC[C@H]1O[C@@H]1CO.
What is the InChIKey of [(2R,3R)-3-hexyloxiran-2-yl]methanol?
The InChIKey is UDSPJJHSJCWGQS-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-5-6-8-9(7-10)11-8/h8-10H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of [(2R,3R)-3-hexyloxiran-2-yl]methanol?
[(2R,3R)-3-hexyloxiran-2-yl]methanol has a molecular weight of 158.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-hexyloxiran-2-yl]methanol is sourced from PubChem (CID 10898969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).