3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol

C17H32O3 — CID 90832239

IUPAC3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol
SMILESCC1CCCCC1O.COCC(C)C1CCC2OC2C1
InChIInChI=1S/C10H18O2.C7H14O/c1-7(6-11-2)8-3-4-9-10(5-8)12-9;1-6-4-2-3-5-7(6)8/h7-10H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyVXVGXAPIQVOQEY-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.39
Rot. Bonds3

About 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol

3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol (PubChem CID 90832239) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol
PubChem CID90832239
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol
SMILESCC1CCCCC1O.COCC(C)C1CCC2OC2C1
InChIInChI=1S/C10H18O2.C7H14O/c1-7(6-11-2)8-3-4-9-10(5-8)12-9;1-6-4-2-3-5-7(6)8/h7-10H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyVXVGXAPIQVOQEY-UHFFFAOYSA-N
XLogP3.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.39
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-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol?
The IUPAC name of 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol (CID 90832239) is 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol is CC1CCCCC1O.COCC(C)C1CCC2OC2C1.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol?
The InChIKey is VXVGXAPIQVOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C7H14O/c1-7(6-11-2)8-3-4-9-10(5-8)12-9;1-6-4-2-3-5-7(6)8/h7-10H,3-6H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol?
3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol has a molecular weight of 284.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane;2-methylcyclohexan-1-ol is sourced from PubChem (CID 90832239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).