8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one

C14H18O2 — CID 15754865

IUPAC8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(C)(C)c1ccc2c(c1)OCCCC2=O
InChIInChI=1S/C14H18O2/c1-14(2,3)10-6-7-11-12(15)5-4-8-16-13(11)9-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeySUAWJBUGFRGHNA-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.34
Rot. Bonds

About 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one

8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 15754865) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID15754865
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(C)(C)c1ccc2c(c1)OCCCC2=O
InChIInChI=1S/C14H18O2/c1-14(2,3)10-6-7-11-12(15)5-4-8-16-13(11)9-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeySUAWJBUGFRGHNA-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one
CID 158731981
9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154967
7-tert-butyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 175213163
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 158237982
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041
7-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 130120510

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one (CID 15754865) is 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one is CC(C)(C)c1ccc2c(c1)OCCCC2=O.
What is the InChIKey of 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is SUAWJBUGFRGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)10-6-7-11-12(15)5-4-8-16-13(11)9-10/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one?
8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 218.30 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 15754865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).