4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C18H34O2 — CID 59735646

IUPAC4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C18H34O2/c1-6-8-9-14(7-2)13-19-17(3,4)15-10-11-18(5)16(12-15)20-18/h14-16H,6-13H2,1-5H3
InChIKeyFQWHRIRDTCRSGJ-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.96
Rot. Bonds8

About 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735646) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59735646
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C18H34O2/c1-6-8-9-14(7-2)13-19-17(3,4)15-10-11-18(5)16(12-15)20-18/h14-16H,6-13H2,1-5H3
InChIKeyFQWHRIRDTCRSGJ-UHFFFAOYSA-N
XLogP4.96
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59735646) is 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CCCCC(CC)COC(C)(C)C1CCC2(C)OC2C1.
What is the InChIKey of 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FQWHRIRDTCRSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-6-8-9-14(7-2)13-19-17(3,4)15-10-11-18(5)16(12-15)20-18/h14-16H,6-13H2,1-5H3.
What are the key properties of 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 282.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylhexoxy)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).