5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane

C14H20O2 — CID 139546677

IUPAC5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
SMILESCc1ccc(C2OCCC(C)(C)CO2)cc1
InChIInChI=1S/C14H20O2/c1-11-4-6-12(7-5-11)13-15-9-8-14(2,3)10-16-13/h4-7,13H,8-10H2,1-3H3
InChIKeyJJIBCNZVJBONBZ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.46
Rot. Bonds1

About 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane

5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane (PubChem CID 139546677) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
PubChem CID139546677
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
SMILESCc1ccc(C2OCCC(C)(C)CO2)cc1
InChIInChI=1S/C14H20O2/c1-11-4-6-12(7-5-11)13-15-9-8-14(2,3)10-16-13/h4-7,13H,8-10H2,1-3H3
InChIKeyJJIBCNZVJBONBZ-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane?
The IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane (CID 139546677) is 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane?
The canonical SMILES for 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane is Cc1ccc(C2OCCC(C)(C)CO2)cc1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane?
The InChIKey is JJIBCNZVJBONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-4-6-12(7-5-11)13-15-9-8-14(2,3)10-16-13/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane?
5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane has a molecular weight of 220.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane is sourced from PubChem (CID 139546677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).