ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine

C13H20O — CID 143911353

IUPACethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESCC.Cc1ccc2c(c1)CCCCO2
InChIInChI=1S/C11H14O.C2H6/c1-9-5-6-11-10(8-9)4-2-3-7-12-11;1-2/h5-6,8H,2-4,7H2,1H3;1-2H3
InChIKeyKMVSZNYZQGYNIK-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.74
Rot. Bonds

About ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine

ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 143911353) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Nameethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID143911353
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nameethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESCC.Cc1ccc2c(c1)CCCCO2
InChIInChI=1S/C11H14O.C2H6/c1-9-5-6-11-10(8-9)4-2-3-7-12-11;1-2/h5-6,8H,2-4,7H2,1H3;1-2H3
InChIKeyKMVSZNYZQGYNIK-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12725190
ethane;5-methyl-2,3-dihydro-1-benzofuran;propane
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CID 144768692
11,26-dimethyl-2,7-dioxa-15,22-diazatricyclo[22.4.0.08,13]octacosa-1(24),8(13),9,11,25,27-hexaene
CID 51353844
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CID 20706175
12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate
CID 51353839
3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
CID 609172
1-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 115125003
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methylphenyl)ethanone
CID 61026711
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
5-methyl-1,3-dihydro-2-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-2,3-dihydro-1-benzofuran
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6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine (CID 143911353) is ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine is CC.Cc1ccc2c(c1)CCCCO2.
What is the InChIKey of ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is KMVSZNYZQGYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C2H6/c1-9-5-6-11-10(8-9)4-2-3-7-12-11;1-2/h5-6,8H,2-4,7H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 192.30 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 143911353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).