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

C13H16O5 — CID 62395413

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O5/c1-13(16,8-12(14)15)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,15)
InChIKeySUMRPJOKCYKYIX-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.53
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid (PubChem CID 62395413) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
PubChem CID62395413
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16O5/c1-13(16,8-12(14)15)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,15)
InChIKeySUMRPJOKCYKYIX-UHFFFAOYSA-N
XLogP1.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydrazinylpropan-2-ol
CID 82080622
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 61024544
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid (CID 62395413) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid is CC(O)(CC(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid?
The InChIKey is SUMRPJOKCYKYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(16,8-12(14)15)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7,16H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 62395413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).