3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid

C14H18O4 — CID 82297406

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C14H18O4/c1-14(2,13(15)16)9-10-4-5-11-12(8-10)18-7-3-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyBFIOWWBOAILKLH-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.50
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 82297406) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
PubChem CID82297406
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C14H18O4/c1-14(2,13(15)16)9-10-4-5-11-12(8-10)18-7-3-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyBFIOWWBOAILKLH-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid (CID 82297406) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BFIOWWBOAILKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,13(15)16)9-10-4-5-11-12(8-10)18-7-3-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 82297406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).