4,5,8-trimethyl-2,3-dihydro-1-benzoxepine

C13H16O — CID 145019322

IUPAC4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
SMILESCC1=C(C)c2ccc(C)cc2OCC1
InChIInChI=1S/C13H16O/c1-9-4-5-12-11(3)10(2)6-7-14-13(12)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDXGVVVGAQBRADT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.57
Rot. Bonds

About 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine

4,5,8-trimethyl-2,3-dihydro-1-benzoxepine (PubChem CID 145019322) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine.

Molecular Properties

Compound Name4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
PubChem CID145019322
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
SMILESCC1=C(C)c2ccc(C)cc2OCC1
InChIInChI=1S/C13H16O/c1-9-4-5-12-11(3)10(2)6-7-14-13(12)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDXGVVVGAQBRADT-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
7-(2,4-dimethylphenyl)-2,3-dihydrochromen-4-one
CID 169422650
5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
CID 143826176
(NE)-N-(6-methyl-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 52983831
ethane;5-methyl-2,3-dihydro-1-benzofuran;propane
CID 145162253
4,4-difluoro-7-methyl-2,3-dihydrochromene
CID 84718817
5-methyl-1,3-dihydro-2-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-2,3-dihydro-1-benzofuran
CID 143949912
2-(2,3-dihydro-1-benzofuran-5-yl)-5-methylaniline
CID 82766457

Frequently Asked Questions

What is the IUPAC name of 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine?
The IUPAC name of 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine (CID 145019322) is 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine.
What is the SMILES notation for 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine?
The canonical SMILES for 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine is CC1=C(C)c2ccc(C)cc2OCC1.
What is the InChIKey of 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine?
The InChIKey is DXGVVVGAQBRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-9-4-5-12-11(3)10(2)6-7-14-13(12)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine?
4,5,8-trimethyl-2,3-dihydro-1-benzoxepine has a molecular weight of 188.27 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trimethyl-2,3-dihydro-1-benzoxepine is sourced from PubChem (CID 145019322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).