11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine

C18H24O — CID 162498978

IUPAC11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine
SMILESCC(C)(C)C1C2=C(CCCC2)OCc2ccccc21
InChIInChI=1S/C18H24O/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17/h4-5,8-9,17H,6-7,10-12H2,1-3H3
InChIKeyNURPRXJZSCPLDV-UHFFFAOYSA-N
MW256.39 g/mol
LogP5.17
Rot. Bonds

About 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine

11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine (PubChem CID 162498978) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine.

Molecular Properties

Compound Name11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine
PubChem CID162498978
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine
SMILESCC(C)(C)C1C2=C(CCCC2)OCc2ccccc21
InChIInChI=1S/C18H24O/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17/h4-5,8-9,17H,6-7,10-12H2,1-3H3
InChIKeyNURPRXJZSCPLDV-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine?
The IUPAC name of 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine (CID 162498978) is 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine.
What is the SMILES notation for 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine?
The canonical SMILES for 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine is CC(C)(C)C1C2=C(CCCC2)OCc2ccccc21.
What is the InChIKey of 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine?
The InChIKey is NURPRXJZSCPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17/h4-5,8-9,17H,6-7,10-12H2,1-3H3.
What are the key properties of 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine?
11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine has a molecular weight of 256.39 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-1,2,3,4,6,11-hexahydrobenzo[c][1]benzoxepine is sourced from PubChem (CID 162498978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).