1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane

C19H32O2 — CID 143295927

IUPAC1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC(OC1CC(C)(C)CC2OC12C)C1CCC2(C)CC2C1
InChIInChI=1S/C19H32O2/c1-12(13-6-7-18(4)9-14(18)8-13)20-15-10-17(2,3)11-16-19(15,5)21-16/h12-16H,6-11H2,1-5H3
InChIKeyNRLZOTRFFZJHMD-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.56
Rot. Bonds3

About 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane

1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143295927) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane
PubChem CID143295927
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane
SMILESCC(OC1CC(C)(C)CC2OC12C)C1CCC2(C)CC2C1
InChIInChI=1S/C19H32O2/c1-12(13-6-7-18(4)9-14(18)8-13)20-15-10-17(2,3)11-16-19(15,5)21-16/h12-16H,6-11H2,1-5H3
InChIKeyNRLZOTRFFZJHMD-UHFFFAOYSA-N
XLogP4.56
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane (CID 143295927) is 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane is CC(OC1CC(C)(C)CC2OC12C)C1CCC2(C)CC2C1.
What is the InChIKey of 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NRLZOTRFFZJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-12(13-6-7-18(4)9-14(18)8-13)20-15-10-17(2,3)11-16-19(15,5)21-16/h12-16H,6-11H2,1-5H3.
What are the key properties of 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane?
1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 292.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-2-[1-(6-methyl-3-bicyclo[4.1.0]heptanyl)ethoxy]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143295927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).