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

C16H26O2 — CID 22618969

IUPAC1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CC(OC23C=CC(CC2)O3)CC(C(C)C)C1
InChIInChI=1S/C16H26O2/c1-11(2)13-8-12(3)9-15(10-13)18-16-6-4-14(17-16)5-7-16/h4,6,11-15H,5,7-10H2,1-3H3
InChIKeyMZDSMZZMWBCJOO-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.91
Rot. Bonds3

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

1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22618969) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22618969
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CC(OC23C=CC(CC2)O3)CC(C(C)C)C1
InChIInChI=1S/C16H26O2/c1-11(2)13-8-12(3)9-15(10-13)18-16-6-4-14(17-16)5-7-16/h4,6,11-15H,5,7-10H2,1-3H3
InChIKeyMZDSMZZMWBCJOO-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene (CID 22618969) is 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene is CC1CC(OC23C=CC(CC2)O3)CC(C(C)C)C1.
What is the InChIKey of 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is MZDSMZZMWBCJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)13-8-12(3)9-15(10-13)18-16-6-4-14(17-16)5-7-16/h4,6,11-15H,5,7-10H2,1-3H3.
What are the key properties of 1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene?
1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.38 g/mol, XLogP of 3.91, 3 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)oxy-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22618969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).