2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane

C19H28O2 — CID 140653917

IUPAC2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane
SMILESCCc1ccc(OC(OC(C)C)C2CC3CCC2C3)cc1
InChIInChI=1S/C19H28O2/c1-4-14-6-9-17(10-7-14)21-19(20-13(2)3)18-12-15-5-8-16(18)11-15/h6-7,9-10,13,15-16,18-19H,4-5,8,11-12H2,1-3H3
InChIKeyOBOXEIPESPWCEZ-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.82
Rot. Bonds6

About 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane

2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane (PubChem CID 140653917) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane
PubChem CID140653917
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane
SMILESCCc1ccc(OC(OC(C)C)C2CC3CCC2C3)cc1
InChIInChI=1S/C19H28O2/c1-4-14-6-9-17(10-7-14)21-19(20-13(2)3)18-12-15-5-8-16(18)11-15/h6-7,9-10,13,15-16,18-19H,4-5,8,11-12H2,1-3H3
InChIKeyOBOXEIPESPWCEZ-UHFFFAOYSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane (CID 140653917) is 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane is CCc1ccc(OC(OC(C)C)C2CC3CCC2C3)cc1.
What is the InChIKey of 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane?
The InChIKey is OBOXEIPESPWCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-14-6-9-17(10-7-14)21-19(20-13(2)3)18-12-15-5-8-16(18)11-15/h6-7,9-10,13,15-16,18-19H,4-5,8,11-12H2,1-3H3.
What are the key properties of 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane?
2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane has a molecular weight of 288.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenoxy)-propan-2-yloxymethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 140653917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).