2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane

C20H34O — CID 142043252

IUPAC2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane
SMILESCC1CCC(C2CCC(C3CCC4CC3O4)C(C)C2)CC1
InChIInChI=1S/C20H34O/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)19-10-8-17-12-20(19)21-17/h13-20H,3-12H2,1-2H3
InChIKeyUEPNQKZEFXKIFP-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.43
Rot. Bonds2

About 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane

2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane (PubChem CID 142043252) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane
PubChem CID142043252
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane
SMILESCC1CCC(C2CCC(C3CCC4CC3O4)C(C)C2)CC1
InChIInChI=1S/C20H34O/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)19-10-8-17-12-20(19)21-17/h13-20H,3-12H2,1-2H3
InChIKeyUEPNQKZEFXKIFP-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane?
The IUPAC name of 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane (CID 142043252) is 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane?
The canonical SMILES for 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane is CC1CCC(C2CCC(C3CCC4CC3O4)C(C)C2)CC1.
What is the InChIKey of 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane?
The InChIKey is UEPNQKZEFXKIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-13-3-5-15(6-4-13)16-7-9-18(14(2)11-16)19-10-8-17-12-20(19)21-17/h13-20H,3-12H2,1-2H3.
What are the key properties of 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane?
2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane has a molecular weight of 290.49 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylcyclohexyl)cyclohexyl]-6-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 142043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).