1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane

C16H30O2 — CID 59735658

IUPAC1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCOCC1CCC2(C)OC2C1
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-11-17-13-14-9-10-16(2)15(12-14)18-16/h14-15H,3-13H2,1-2H3
InChIKeyLJPGIDBZISUPPB-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.32
Rot. Bonds9

About 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane

1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735658) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59735658
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCOCC1CCC2(C)OC2C1
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-11-17-13-14-9-10-16(2)15(12-14)18-16/h14-15H,3-13H2,1-2H3
InChIKeyLJPGIDBZISUPPB-UHFFFAOYSA-N
XLogP4.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 59735658) is 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCOCC1CCC2(C)OC2C1.
What is the InChIKey of 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LJPGIDBZISUPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-4-5-6-7-8-11-17-13-14-9-10-16(2)15(12-14)18-16/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 254.41 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(octoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).