3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid

C14H18O5 — CID 117419598

IUPAC3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(cc1O)OCCCO2)C(=O)O
InChIInChI=1S/C14H18O5/c1-14(2,13(16)17)8-9-6-11-12(7-10(9)15)19-5-3-4-18-11/h6-7,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyVRFMSEDPOHIESK-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.21
Rot. Bonds3

About 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid

3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid (PubChem CID 117419598) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
PubChem CID117419598
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(cc1O)OCCCO2)C(=O)O
InChIInChI=1S/C14H18O5/c1-14(2,13(16)17)8-9-6-11-12(7-10(9)15)19-5-3-4-18-11/h6-7,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyVRFMSEDPOHIESK-UHFFFAOYSA-N
XLogP2.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 117424167
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117344665
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117348785
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid (CID 117419598) is 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2c(cc1O)OCCCO2)C(=O)O.
What is the InChIKey of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid?
The InChIKey is VRFMSEDPOHIESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2,13(16)17)8-9-6-11-12(7-10(9)15)19-5-3-4-18-11/h6-7,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid?
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117419598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).