2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid

C17H22O12 — CID 160663984

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C8H6O4.C5H12O4.C4H4O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRMAWKIZKOKFNJQ-UHFFFAOYSA-N
MW418.35 g/mol
LogP-1.26
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid (PubChem CID 160663984) has the molecular formula C17H22O12 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
PubChem CID160663984
Molecular FormulaC17H22O12
Molecular Weight418.35 g/mol
Exact Mass418.11
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C8H6O4.C5H12O4.C4H4O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRMAWKIZKOKFNJQ-UHFFFAOYSA-N
XLogP-1.26
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
but-2-enedioic acid;phthalic acid;propane-1,2,3-triol
CID 157314399
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
methanediol;phthalic acid
CID 70525231
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
phthalic acid;silicic acid
CID 159320374
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174878058
formic acid;phthalic acid
CID 159829564

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid (CID 160663984) is 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid is O=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid?
The InChIKey is RMAWKIZKOKFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C5H12O4.C4H4O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;6-1-5(2-7,3-8)4-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);6-9H,1-4H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid has a molecular weight of 418.35 g/mol, XLogP of -1.26, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid is sourced from PubChem (CID 160663984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).