3,3,7-trimethyl-7-phenyldioxepane

C14H20O2 — CID 12716602

IUPAC3,3,7-trimethyl-7-phenyldioxepane
SMILESCC1(C)CCCC(C)(c2ccccc2)OO1
InChIInChI=1S/C14H20O2/c1-13(2)10-7-11-14(3,16-15-13)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyWTVKSLDHTXRLMJ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.81
Rot. Bonds1

About 3,3,7-trimethyl-7-phenyldioxepane

3,3,7-trimethyl-7-phenyldioxepane (PubChem CID 12716602) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3,3,7-trimethyl-7-phenyldioxepane.

Molecular Properties

Compound Name3,3,7-trimethyl-7-phenyldioxepane
PubChem CID12716602
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3,3,7-trimethyl-7-phenyldioxepane
SMILESCC1(C)CCCC(C)(c2ccccc2)OO1
InChIInChI=1S/C14H20O2/c1-13(2)10-7-11-14(3,16-15-13)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyWTVKSLDHTXRLMJ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-7-phenyldioxepane?
The IUPAC name of 3,3,7-trimethyl-7-phenyldioxepane (CID 12716602) is 3,3,7-trimethyl-7-phenyldioxepane.
What is the SMILES notation for 3,3,7-trimethyl-7-phenyldioxepane?
The canonical SMILES for 3,3,7-trimethyl-7-phenyldioxepane is CC1(C)CCCC(C)(c2ccccc2)OO1.
What is the InChIKey of 3,3,7-trimethyl-7-phenyldioxepane?
The InChIKey is WTVKSLDHTXRLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)10-7-11-14(3,16-15-13)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 3,3,7-trimethyl-7-phenyldioxepane?
3,3,7-trimethyl-7-phenyldioxepane has a molecular weight of 220.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-7-phenyldioxepane is sourced from PubChem (CID 12716602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).