2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid

C16H32O9 — CID 174628452

IUPAC2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H10O3.C5H12O2/c7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4(7)8;1-5(2,3-6)4-7/h1-4H2,(H,7,8)(H,9,10);6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3
InChIKeyJUFXLAPKMQWJKR-UHFFFAOYSA-N
MW368.42 g/mol
LogP0.80
Rot. Bonds9

About 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid

2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 174628452) has the molecular formula C16H32O9 and a molecular weight of 368.42 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID174628452
Molecular FormulaC16H32O9
Molecular Weight368.42 g/mol
Exact Mass368.20
IUPAC Name2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C5H10O3.C5H12O2/c7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4(7)8;1-5(2,3-6)4-7/h1-4H2,(H,7,8)(H,9,10);6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3
InChIKeyJUFXLAPKMQWJKR-UHFFFAOYSA-N
XLogP0.80
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decanoic acid;2,2-dimethylpropane-1,3-diol
CID 87288017
2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
CID 121387968
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87452046
2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid
CID 174843783
6-[(3-hydroxy-2,2-dimethylpropyl)amino]hexanoic acid
CID 115359916
ethane-1,2-diol;heptanedioic acid
CID 130422873
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
hexanedioic acid;propan-2-one
CID 158520683

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid (CID 174628452) is 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid is CC(C)(CO)C(=O)O.CC(C)(CO)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is JUFXLAPKMQWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H10O3.C5H12O2/c7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4(7)8;1-5(2,3-6)4-7/h1-4H2,(H,7,8)(H,9,10);6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid?
2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 368.42 g/mol, XLogP of 0.80, 9 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;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174628452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).