2-tert-butyl-2,3-dihydro-1-benzoxepine

C14H18O — CID 126549101

IUPAC2-tert-butyl-2,3-dihydro-1-benzoxepine
SMILESCC(C)(C)C1CC=Cc2ccccc2O1
InChIInChI=1S/C14H18O/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)15-13/h4-9,13H,10H2,1-3H3
InChIKeyKGAXIYDECMQIIB-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.90
Rot. Bonds

About 2-tert-butyl-2,3-dihydro-1-benzoxepine

2-tert-butyl-2,3-dihydro-1-benzoxepine (PubChem CID 126549101) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydro-1-benzoxepine.

Molecular Properties

Compound Name2-tert-butyl-2,3-dihydro-1-benzoxepine
PubChem CID126549101
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name2-tert-butyl-2,3-dihydro-1-benzoxepine
SMILESCC(C)(C)C1CC=Cc2ccccc2O1
InChIInChI=1S/C14H18O/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)15-13/h4-9,13H,10H2,1-3H3
InChIKeyKGAXIYDECMQIIB-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydro-1-benzoxepine?
The IUPAC name of 2-tert-butyl-2,3-dihydro-1-benzoxepine (CID 126549101) is 2-tert-butyl-2,3-dihydro-1-benzoxepine.
What is the SMILES notation for 2-tert-butyl-2,3-dihydro-1-benzoxepine?
The canonical SMILES for 2-tert-butyl-2,3-dihydro-1-benzoxepine is CC(C)(C)C1CC=Cc2ccccc2O1.
What is the InChIKey of 2-tert-butyl-2,3-dihydro-1-benzoxepine?
The InChIKey is KGAXIYDECMQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)15-13/h4-9,13H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-2,3-dihydro-1-benzoxepine?
2-tert-butyl-2,3-dihydro-1-benzoxepine has a molecular weight of 202.30 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-dihydro-1-benzoxepine is sourced from PubChem (CID 126549101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).