4-tert-butyl-2,7-dihydrooxepine

C10H16O — CID 11094828

IUPAC4-tert-butyl-2,7-dihydrooxepine
SMILESCC(C)(C)C1=CCOCC=C1
InChIInChI=1S/C10H16O/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3
InChIKeyDVUQJRSYZVEVIK-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.55
Rot. Bonds

About 4-tert-butyl-2,7-dihydrooxepine

4-tert-butyl-2,7-dihydrooxepine (PubChem CID 11094828) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 4-tert-butyl-2,7-dihydrooxepine.

Molecular Properties

Compound Name4-tert-butyl-2,7-dihydrooxepine
PubChem CID11094828
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name4-tert-butyl-2,7-dihydrooxepine
SMILESCC(C)(C)C1=CCOCC=C1
InChIInChI=1S/C10H16O/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3
InChIKeyDVUQJRSYZVEVIK-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,7-dihydrooxepine?
The IUPAC name of 4-tert-butyl-2,7-dihydrooxepine (CID 11094828) is 4-tert-butyl-2,7-dihydrooxepine.
What is the SMILES notation for 4-tert-butyl-2,7-dihydrooxepine?
The canonical SMILES for 4-tert-butyl-2,7-dihydrooxepine is CC(C)(C)C1=CCOCC=C1.
What is the InChIKey of 4-tert-butyl-2,7-dihydrooxepine?
The InChIKey is DVUQJRSYZVEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-10(2,3)9-5-4-7-11-8-6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2,7-dihydrooxepine?
4-tert-butyl-2,7-dihydrooxepine has a molecular weight of 152.24 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,7-dihydrooxepine is sourced from PubChem (CID 11094828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).