2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine

C12H18O2 — CID 134289384

IUPAC2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine
SMILESCC1OC(C)(C)OC2=C1CCCC=C2
InChIInChI=1S/C12H18O2/c1-9-10-7-5-4-6-8-11(10)14-12(2,3)13-9/h6,8-9H,4-5,7H2,1-3H3
InChIKeyLLCLKWFQLMGJHK-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.15
Rot. Bonds

About 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine

2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine (PubChem CID 134289384) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine.

Molecular Properties

Compound Name2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine
PubChem CID134289384
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine
SMILESCC1OC(C)(C)OC2=C1CCCC=C2
InChIInChI=1S/C12H18O2/c1-9-10-7-5-4-6-8-11(10)14-12(2,3)13-9/h6,8-9H,4-5,7H2,1-3H3
InChIKeyLLCLKWFQLMGJHK-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine?
The IUPAC name of 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine (CID 134289384) is 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine.
What is the SMILES notation for 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine?
The canonical SMILES for 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine is CC1OC(C)(C)OC2=C1CCCC=C2.
What is the InChIKey of 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine?
The InChIKey is LLCLKWFQLMGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-10-7-5-4-6-8-11(10)14-12(2,3)13-9/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine?
2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine has a molecular weight of 194.27 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4,5,6,7-tetrahydrocyclohepta[d][1,3]dioxine is sourced from PubChem (CID 134289384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).