2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane

C10H18O2 — CID 137393176

IUPAC2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCCC1OC(C)(C)CC2OC12C
InChIInChI=1S/C10H18O2/c1-5-7-10(4)8(12-10)6-9(2,3)11-7/h7-8H,5-6H2,1-4H3
InChIKeySHIAFZMZFFHGIR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.12
Rot. Bonds1

About 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane

2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 137393176) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID137393176
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCCC1OC(C)(C)CC2OC12C
InChIInChI=1S/C10H18O2/c1-5-7-10(4)8(12-10)6-9(2,3)11-7/h7-8H,5-6H2,1-4H3
InChIKeySHIAFZMZFFHGIR-UHFFFAOYSA-N
XLogP2.12
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane (CID 137393176) is 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane is CCC1OC(C)(C)CC2OC12C.
What is the InChIKey of 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is SHIAFZMZFFHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-10(4)8(12-10)6-9(2,3)11-7/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane?
2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 170.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4,4-trimethyl-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 137393176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).