3,5-ditert-butyl-2,7-dihydrooxepine

C14H24O — CID 14969639

IUPAC3,5-ditert-butyl-2,7-dihydrooxepine
SMILESCC(C)(C)C1=CCOCC(C(C)(C)C)=C1
InChIInChI=1S/C14H24O/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3
InChIKeyKPMRCCVAFXCIDZ-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.96
Rot. Bonds

About 3,5-ditert-butyl-2,7-dihydrooxepine

3,5-ditert-butyl-2,7-dihydrooxepine (PubChem CID 14969639) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 3,5-ditert-butyl-2,7-dihydrooxepine.

Molecular Properties

Compound Name3,5-ditert-butyl-2,7-dihydrooxepine
PubChem CID14969639
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name3,5-ditert-butyl-2,7-dihydrooxepine
SMILESCC(C)(C)C1=CCOCC(C(C)(C)C)=C1
InChIInChI=1S/C14H24O/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3
InChIKeyKPMRCCVAFXCIDZ-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2,7-dihydrooxepine?
The IUPAC name of 3,5-ditert-butyl-2,7-dihydrooxepine (CID 14969639) is 3,5-ditert-butyl-2,7-dihydrooxepine.
What is the SMILES notation for 3,5-ditert-butyl-2,7-dihydrooxepine?
The canonical SMILES for 3,5-ditert-butyl-2,7-dihydrooxepine is CC(C)(C)C1=CCOCC(C(C)(C)C)=C1.
What is the InChIKey of 3,5-ditert-butyl-2,7-dihydrooxepine?
The InChIKey is KPMRCCVAFXCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7,9H,8,10H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2,7-dihydrooxepine?
3,5-ditert-butyl-2,7-dihydrooxepine has a molecular weight of 208.34 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2,7-dihydrooxepine is sourced from PubChem (CID 14969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).