4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane

C9H16O3 — CID 13023892

IUPAC4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCOC1(OC)CCC2(C)OC2C1
InChIInChI=1S/C9H16O3/c1-8-4-5-9(10-2,11-3)6-7(8)12-8/h7H,4-6H2,1-3H3
InChIKeyCSNGUJNMEJPJAZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.32
Rot. Bonds2

About 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane

4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 13023892) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID13023892
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCOC1(OC)CCC2(C)OC2C1
InChIInChI=1S/C9H16O3/c1-8-4-5-9(10-2,11-3)6-7(8)12-8/h7H,4-6H2,1-3H3
InChIKeyCSNGUJNMEJPJAZ-UHFFFAOYSA-N
XLogP1.32
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 15748111
CID 15748111
CID 11332711
CID 11332711
CID 15748112
CID 15748112
CID 58963672
CID 58963672
CID 59104463
CID 59104463
CID 59735511
CID 59735511
CID 86623395
CID 86623395
CID 151280177
CID 151280177
CID 151282635
CID 151282635
CID 165154845
CID 165154845
CID 10773472
CID 10773472
CID 121001591
CID 121001591

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 13023892) is 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane is COC1(OC)CCC2(C)OC2C1.
What is the InChIKey of 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is CSNGUJNMEJPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8-4-5-9(10-2,11-3)6-7(8)12-8/h7H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane?
4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 172.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 13023892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).