2,2-dimethylpropane-1,3-diol;phthalic acid

C21H24O10 — CID 159239646

IUPAC2,2-dimethylpropane-1,3-diol;phthalic acid
SMILESCC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C8H6O4.C5H12O2/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h2*1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyKTXMXQXLXKVHQZ-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.16
Rot. Bonds6

About 2,2-dimethylpropane-1,3-diol;phthalic acid

2,2-dimethylpropane-1,3-diol;phthalic acid (PubChem CID 159239646) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;phthalic acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;phthalic acid
PubChem CID159239646
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name2,2-dimethylpropane-1,3-diol;phthalic acid
SMILESCC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C8H6O4.C5H12O2/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h2*1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyKTXMXQXLXKVHQZ-UHFFFAOYSA-N
XLogP2.16
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
methanediol;phthalic acid
CID 70525231
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
CID 174996874
benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90416773
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174280624
CID 174469049
CID 174469049
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;phthalic acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;phthalic acid (CID 159239646) is 2,2-dimethylpropane-1,3-diol;phthalic acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;phthalic acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;phthalic acid is CC(C)(CO)CO.O=C(O)c1ccccc1C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;phthalic acid?
The InChIKey is KTXMXQXLXKVHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.C5H12O2/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3-6)4-7/h2*1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;phthalic acid?
2,2-dimethylpropane-1,3-diol;phthalic acid has a molecular weight of 436.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;phthalic acid is sourced from PubChem (CID 159239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).