1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H26O3 — CID 22023907

IUPAC1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1(C)CC2C=CC1C2)OC1CCCCC1
InChIInChI=1S/C17H26O3/c1-12(19-15-6-4-3-5-7-15)20-16(18)17(2)11-13-8-9-14(17)10-13/h8-9,12-15H,3-7,10-11H2,1-2H3
InChIKeyPKPYDRWNMWEQTA-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.83
Rot. Bonds4

About 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22023907) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22023907
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1(C)CC2C=CC1C2)OC1CCCCC1
InChIInChI=1S/C17H26O3/c1-12(19-15-6-4-3-5-7-15)20-16(18)17(2)11-13-8-9-14(17)10-13/h8-9,12-15H,3-7,10-11H2,1-2H3
InChIKeyPKPYDRWNMWEQTA-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22023907) is 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(OC(=O)C1(C)CC2C=CC1C2)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PKPYDRWNMWEQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(19-15-6-4-3-5-7-15)20-16(18)17(2)11-13-8-9-14(17)10-13/h8-9,12-15H,3-7,10-11H2,1-2H3.
What are the key properties of 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22023907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).