1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane

C24H42O — CID 143264198

IUPAC1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(CC(C1CCC2CC2(C)C1)C1CCC2OC2(C)C1)CC(C)(C)C
InChIInChI=1S/C24H42O/c1-16(12-22(2,3)4)11-20(17-7-9-19-15-23(19,5)13-17)18-8-10-21-24(6,14-18)25-21/h16-21H,7-15H2,1-6H3
InChIKeyIIXBEATWMRIJSM-UHFFFAOYSA-N
MW346.60 g/mol
LogP6.85
Rot. Bonds5

About 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane

1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143264198) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID143264198
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(CC(C1CCC2CC2(C)C1)C1CCC2OC2(C)C1)CC(C)(C)C
InChIInChI=1S/C24H42O/c1-16(12-22(2,3)4)11-20(17-7-9-19-15-23(19,5)13-17)18-8-10-21-24(6,14-18)25-21/h16-21H,7-15H2,1-6H3
InChIKeyIIXBEATWMRIJSM-UHFFFAOYSA-N
XLogP6.85
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane (CID 143264198) is 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane is CC(CC(C1CCC2CC2(C)C1)C1CCC2OC2(C)C1)CC(C)(C)C.
What is the InChIKey of 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is IIXBEATWMRIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O/c1-16(12-22(2,3)4)11-20(17-7-9-19-15-23(19,5)13-17)18-8-10-21-24(6,14-18)25-21/h16-21H,7-15H2,1-6H3.
What are the key properties of 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 346.60 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3,5,5-trimethyl-1-(1-methyl-3-bicyclo[4.1.0]heptanyl)hexyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143264198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).