1,4-dimethyl-7-oxabicyclo[4.1.0]heptane

C8H14O — CID 59962303

IUPAC1,4-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1CCC2(C)OC2C1
InChIInChI=1S/C8H14O/c1-6-3-4-8(2)7(5-6)9-8/h6-7H,3-5H2,1-2H3
InChIKeyPDAKVEGPRQBBQP-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.96
Rot. Bonds

About 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane

1,4-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59962303) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,4-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59962303
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1,4-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1CCC2(C)OC2C1
InChIInChI=1S/C8H14O/c1-6-3-4-8(2)7(5-6)9-8/h6-7H,3-5H2,1-2H3
InChIKeyPDAKVEGPRQBBQP-UHFFFAOYSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.96
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 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 59962303) is 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane is CC1CCC2(C)OC2C1.
What is the InChIKey of 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PDAKVEGPRQBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6-3-4-8(2)7(5-6)9-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
1,4-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 126.20 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59962303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).