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

C16H26O2 — CID 70171059

IUPAC5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2CC3C=CC2O3)C1
InChIInChI=1S/C16H26O2/c1-10(2)13-6-4-11(3)8-15(13)18-16-9-12-5-7-14(16)17-12/h5,7,10-16H,4,6,8-9H2,1-3H3
InChIKeyBPJWULIPMNMNGC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.56
Rot. Bonds3

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

5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171059) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171059
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2CC3C=CC2O3)C1
InChIInChI=1S/C16H26O2/c1-10(2)13-6-4-11(3)8-15(13)18-16-9-12-5-7-14(16)17-12/h5,7,10-16H,4,6,8-9H2,1-3H3
InChIKeyBPJWULIPMNMNGC-UHFFFAOYSA-N
XLogP3.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.56
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)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171059) is 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OC2CC3C=CC2O3)C1.
What is the InChIKey of 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is BPJWULIPMNMNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-10(2)13-6-4-11(3)8-15(13)18-16-9-12-5-7-14(16)17-12/h5,7,10-16H,4,6,8-9H2,1-3H3.
What are the key properties of 5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.38 g/mol, XLogP of 3.56, 3 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)oxy-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).