6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane

C13H20O — CID 143804420

IUPAC6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane
SMILESC.Cc1ccc2c(c1C)CCCCO2
InChIInChI=1S/C12H16O.CH4/c1-9-6-7-12-11(10(9)2)5-3-4-8-13-12;/h6-7H,3-5,8H2,1-2H3;1H4
InChIKeyIOGLZDKKOFCLAJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.65
Rot. Bonds

About 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane

6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane (PubChem CID 143804420) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane.

Molecular Properties

Compound Name6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane
PubChem CID143804420
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane
SMILESC.Cc1ccc2c(c1C)CCCCO2
InChIInChI=1S/C12H16O.CH4/c1-9-6-7-12-11(10(9)2)5-3-4-8-13-12;/h6-7H,3-5,8H2,1-2H3;1H4
InChIKeyIOGLZDKKOFCLAJ-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
CID 101424758
5-methyl-3,4-dihydro-2H-chromene-6-carbaldehyde
CID 139659158
5-chloro-6-methyl-3,4-dihydro-2H-chromene;propane
CID 143804461
4-chloro-5-methyl-2,3-dihydro-1-benzofuran
CID 89474128
5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide
CID 139790845
4,18-dimethyl-8,14-dioxatricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaene-3,19-diol
CID 102092946
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 91587374
4-tert-butyl-5-methyl-2,3-dihydro-1-benzofuran
CID 159534872
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
4-butan-2-yl-5-methyl-2,3-dihydro-1-benzofuran
CID 88975705
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;ethane
CID 91587373
2-(5-methyl-2,3-dihydro-1-benzofuran-4-yl)propan-1-ol
CID 117283160

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane?
The IUPAC name of 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane (CID 143804420) is 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane.
What is the SMILES notation for 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane?
The canonical SMILES for 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane is C.Cc1ccc2c(c1C)CCCCO2.
What is the InChIKey of 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane?
The InChIKey is IOGLZDKKOFCLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.CH4/c1-9-6-7-12-11(10(9)2)5-3-4-8-13-12;/h6-7H,3-5,8H2,1-2H3;1H4.
What are the key properties of 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane?
6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane has a molecular weight of 192.30 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;methane is sourced from PubChem (CID 143804420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).