2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid

C12H14O5 — CID 19857302

IUPAC2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)OCC(CO)CO2
InChIInChI=1S/C12H14O5/c13-5-9-6-16-10-2-1-8(4-12(14)15)3-11(10)17-7-9/h1-3,9,13H,4-7H2,(H,14,15)
InChIKeyZBVLGGVLJNKALH-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.69
Rot. Bonds3

About 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid

2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid (PubChem CID 19857302) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid
PubChem CID19857302
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)OCC(CO)CO2
InChIInChI=1S/C12H14O5/c13-5-9-6-16-10-2-1-8(4-12(14)15)3-11(10)17-7-9/h1-3,9,13H,4-7H2,(H,14,15)
InChIKeyZBVLGGVLJNKALH-UHFFFAOYSA-N
XLogP0.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117203462
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
CID 28514143
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
CID 158526920
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid (CID 19857302) is 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid is O=C(O)Cc1ccc2c(c1)OCC(CO)CO2.
What is the InChIKey of 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid?
The InChIKey is ZBVLGGVLJNKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-5-9-6-16-10-2-1-8(4-12(14)15)3-11(10)17-7-9/h1-3,9,13H,4-7H2,(H,14,15).
What are the key properties of 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid?
2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid is sourced from PubChem (CID 19857302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).