5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane

C14H22O — CID 143826176

IUPAC5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
SMILESCC.Cc1ccc2c(c1)OCCCC2C
InChIInChI=1S/C12H16O.C2H6/c1-9-5-6-11-10(2)4-3-7-13-12(11)8-9;1-2/h5-6,8,10H,3-4,7H2,1-2H3;1-2H3
InChIKeyDJWCPEVWEHEQKL-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.30
Rot. Bonds

About 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane

5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane (PubChem CID 143826176) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane.

Molecular Properties

Compound Name5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
PubChem CID143826176
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
SMILESCC.Cc1ccc2c(c1)OCCCC2C
InChIInChI=1S/C12H16O.C2H6/c1-9-5-6-11-10(2)4-3-7-13-12(11)8-9;1-2/h5-6,8,10H,3-4,7H2,1-2H3;1-2H3
InChIKeyDJWCPEVWEHEQKL-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine
CID 11806168
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235
7-methyl-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 83906145
2-(7-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidine
CID 105471586
1-[(7-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]cyclopropan-1-amine
CID 83910098
2-(7-methyl-3,4-dihydro-2H-chromen-4-yl)acetaldehyde
CID 87790896
8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
6-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 13013062
4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
CID 145019322
5-methyl-2-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-3-amine
CID 82245601
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane?
The IUPAC name of 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane (CID 143826176) is 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane.
What is the SMILES notation for 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane?
The canonical SMILES for 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane is CC.Cc1ccc2c(c1)OCCCC2C.
What is the InChIKey of 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane?
The InChIKey is DJWCPEVWEHEQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C2H6/c1-9-5-6-11-10(2)4-3-7-13-12(11)8-9;1-2/h5-6,8,10H,3-4,7H2,1-2H3;1-2H3.
What are the key properties of 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane?
5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane has a molecular weight of 206.33 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane is sourced from PubChem (CID 143826176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).