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

C12H12O5 — CID 116917943

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H12O5/c13-9(7-12(14)15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6H,1,4-5,7H2,(H,14,15)
InChIKeyGOLBQGOPHBOKQB-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.51
Rot. Bonds3

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid (PubChem CID 116917943) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
PubChem CID116917943
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H12O5/c13-9(7-12(14)15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6H,1,4-5,7H2,(H,14,15)
InChIKeyGOLBQGOPHBOKQB-UHFFFAOYSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(prop-2-enylamino)propan-1-one
CID 94273541

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid (CID 116917943) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid?
The InChIKey is GOLBQGOPHBOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-9(7-12(14)15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6H,1,4-5,7H2,(H,14,15).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 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-oxopropanoic acid is sourced from PubChem (CID 116917943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).