1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane

C12H22O2 — CID 59735637

IUPAC1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCOCC1CC2OC2(C)CC1C
InChIInChI=1S/C12H22O2/c1-4-5-13-8-10-6-11-12(3,14-11)7-9(10)2/h9-11H,4-8H2,1-3H3
InChIKeyBRRFSRQEKYTYKN-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds4

About 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane

1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735637) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59735637
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCOCC1CC2OC2(C)CC1C
InChIInChI=1S/C12H22O2/c1-4-5-13-8-10-6-11-12(3,14-11)7-9(10)2/h9-11H,4-8H2,1-3H3
InChIKeyBRRFSRQEKYTYKN-UHFFFAOYSA-N
XLogP2.62
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
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 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 59735637) is 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCOCC1CC2OC2(C)CC1C.
What is the InChIKey of 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BRRFSRQEKYTYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-13-8-10-6-11-12(3,14-11)7-9(10)2/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane?
1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 198.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).