butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid

C13H14O7 — CID 175439389

IUPACbutane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCC(O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C4H10O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-2-3-4(5)6/h1-3H,(H,10,11);4-6H,2-3H2,1H3
InChIKeyYRWQVPIKARCSOQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.79
Rot. Bonds3

About butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid

butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 175439389) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Namebutane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID175439389
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Namebutane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCC(O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C4H10O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-2-3-4(5)6/h1-3H,(H,10,11);4-6H,2-3H2,1H3
InChIKeyYRWQVPIKARCSOQ-UHFFFAOYSA-N
XLogP0.79
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
CID 59303424
methyl 2-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 174538888
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 175439389) is butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid is CCCC(O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is YRWQVPIKARCSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C4H10O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-2-3-4(5)6/h1-3H,(H,10,11);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 175439389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).