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

C17H28O2 — CID 70171228

IUPAC5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2CC3C=CC2O3)C1
InChIInChI=1S/C17H28O2/c1-11(2)15-6-4-12(3)8-17(15)18-10-13-9-14-5-7-16(13)19-14/h5,7,11-17H,4,6,8-10H2,1-3H3
InChIKeyMXXSNINMKGTERQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.81
Rot. Bonds4

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

5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171228) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171228
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2CC3C=CC2O3)C1
InChIInChI=1S/C17H28O2/c1-11(2)15-6-4-12(3)8-17(15)18-10-13-9-14-5-7-16(13)19-14/h5,7,11-17H,4,6,8-10H2,1-3H3
InChIKeyMXXSNINMKGTERQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171228) is 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OCC2CC3C=CC2O3)C1.
What is the InChIKey of 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is MXXSNINMKGTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(2)15-6-4-12(3)8-17(15)18-10-13-9-14-5-7-16(13)19-14/h5,7,11-17H,4,6,8-10H2,1-3H3.
What are the key properties of 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 264.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).