5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

C28H48O3 — CID 70171227

IUPAC5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C28H48O3/c1-17(2)21-9-7-19(5)13-27(21)29-15-23-24(26-12-11-25(23)31-26)16-30-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-16H2,1-6H3
InChIKeyGJXOPHSZQIXEOV-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.51
Rot. Bonds8

About 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene

5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171227) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171227
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2COC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C28H48O3/c1-17(2)21-9-7-19(5)13-27(21)29-15-23-24(26-12-11-25(23)31-26)16-30-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-16H2,1-6H3
InChIKeyGJXOPHSZQIXEOV-UHFFFAOYSA-N
XLogP6.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171227) is 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2COC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is GJXOPHSZQIXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-17(2)21-9-7-19(5)13-27(21)29-15-23-24(26-12-11-25(23)31-26)16-30-28-14-20(6)8-10-22(28)18(3)4/h11-12,17-28H,7-10,13-16H2,1-6H3.
What are the key properties of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 432.69 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).