1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

C17H28O2 — CID 22619027

IUPAC1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CC(OCC23C=CC(CC2)O3)CC(C(C)C)C1
InChIInChI=1S/C17H28O2/c1-12(2)14-8-13(3)9-16(10-14)18-11-17-6-4-15(19-17)5-7-17/h4,6,12-16H,5,7-11H2,1-3H3
InChIKeyCSKJSEGSLSENFV-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.95
Rot. Bonds4

About 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22619027) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22619027
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CC(OCC23C=CC(CC2)O3)CC(C(C)C)C1
InChIInChI=1S/C17H28O2/c1-12(2)14-8-13(3)9-16(10-14)18-11-17-6-4-15(19-17)5-7-17/h4,6,12-16H,5,7-11H2,1-3H3
InChIKeyCSKJSEGSLSENFV-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 22619027) is 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CC(OCC23C=CC(CC2)O3)CC(C(C)C)C1.
What is the InChIKey of 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is CSKJSEGSLSENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)14-8-13(3)9-16(10-14)18-11-17-6-4-15(19-17)5-7-17/h4,6,12-16H,5,7-11H2,1-3H3.
What are the key properties of 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 264.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-5-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22619027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).