6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid

C13H16O3 — CID 82242134

IUPAC6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
SMILESCc1cc(C)c2c(c1)OCCCC2C(=O)O
InChIInChI=1S/C13H16O3/c1-8-6-9(2)12-10(13(14)15)4-3-5-16-11(12)7-8/h6-7,10H,3-5H2,1-2H3,(H,14,15)
InChIKeyNHJNPUVOZIEQTF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.64
Rot. Bonds1

About 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid

6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid (PubChem CID 82242134) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
PubChem CID82242134
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
SMILESCc1cc(C)c2c(c1)OCCCC2C(=O)O
InChIInChI=1S/C13H16O3/c1-8-6-9(2)12-10(13(14)15)4-3-5-16-11(12)7-8/h6-7,10H,3-5H2,1-2H3,(H,14,15)
InChIKeyNHJNPUVOZIEQTF-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine
CID 82247594
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
CID 82624014
5,7-dimethyl-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
CID 84630864
1,4,6-trimethyl-2,3-dihydroindole-3-carboxylic acid
CID 83861050
2-[carboxymethyl-(4-hydroxy-5,7-dimethyl-3,4-dihydro-2H-chromen-3-yl)amino]acetic acid
CID 82186853
6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143919001
5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
CID 143826176
oxolan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 43159907
4,5,7-trimethyl-2,3-dihydro-1,4-benzoxazine
CID 82229725
(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 97028374
1-(5,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110720661

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The IUPAC name of 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid (CID 82242134) is 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid.
What is the SMILES notation for 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The canonical SMILES for 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid is Cc1cc(C)c2c(c1)OCCCC2C(=O)O.
What is the InChIKey of 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The InChIKey is NHJNPUVOZIEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-9(2)12-10(13(14)15)4-3-5-16-11(12)7-8/h6-7,10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid is sourced from PubChem (CID 82242134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).