2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol

C12H22O7 — CID 6452514

IUPAC2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol
SMILESCC(C)(CO)CO.CC(O)CO.O=C1C=CC(=O)O1
InChIInChI=1S/C5H12O2.C4H2O3.C3H8O2/c1-5(2,3-6)4-7;5-3-1-2-4(6)7-3;1-3(5)2-4/h6-7H,3-4H2,1-2H3;1-2H;3-5H,2H2,1H3
InChIKeyUTICFIDXXVGEPY-UHFFFAOYSA-N
MW278.30 g/mol
LogP-1.02
Rot. Bonds3

About 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol

2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol (PubChem CID 6452514) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol
PubChem CID6452514
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol
SMILESCC(C)(CO)CO.CC(O)CO.O=C1C=CC(=O)O1
InChIInChI=1S/C5H12O2.C4H2O3.C3H8O2/c1-5(2,3-6)4-7;5-3-1-2-4(6)7-3;1-3(5)2-4/h6-7H,3-4H2,1-2H3;1-2H;3-5H,2H2,1H3
InChIKeyUTICFIDXXVGEPY-UHFFFAOYSA-N
XLogP-1.02
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol
CID 170851968
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
azane;furan-2,5-dione;2,2,4-trimethylpentane
CID 170852244
furan-2,5-dione;propan-2-one
CID 18405815
CID 158929584
CID 158929584
propane-1,2-diol
CID 23506506
2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
CID 87839104
2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
CID 158428660
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
tris(propane-1,2-diol);terephthalic acid
CID 70477156
propane-1,2-diol;1,1,2,2-tetrafluoroethene
CID 174777178
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol (CID 6452514) is 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol is CC(C)(CO)CO.CC(O)CO.O=C1C=CC(=O)O1.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol?
The InChIKey is UTICFIDXXVGEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H2O3.C3H8O2/c1-5(2,3-6)4-7;5-3-1-2-4(6)7-3;1-3(5)2-4/h6-7H,3-4H2,1-2H3;1-2H;3-5H,2H2,1H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol?
2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol has a molecular weight of 278.30 g/mol, XLogP of -1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol is sourced from PubChem (CID 6452514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).