2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol

C14H32O8 — CID 87452046

IUPAC2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)CO.OCCOCCO
InChIInChI=1S/C5H10O3.C5H12O2.C4H10O3/c1-5(2,3-6)4(7)8;1-5(2,3-6)4-7;5-1-3-7-4-2-6/h6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeyIKNGPNSVDMOZFI-UHFFFAOYSA-N
MW328.40 g/mol
LogP-0.93
Rot. Bonds8

About 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol

2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol (PubChem CID 87452046) has the molecular formula C14H32O8 and a molecular weight of 328.40 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
PubChem CID87452046
Molecular FormulaC14H32O8
Molecular Weight328.40 g/mol
Exact Mass328.21
IUPAC Name2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)CO.OCCOCCO
InChIInChI=1S/C5H10O3.C5H12O2.C4H10O3/c1-5(2,3-6)4(7)8;1-5(2,3-6)4-7;5-1-3-7-4-2-6/h6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeyIKNGPNSVDMOZFI-UHFFFAOYSA-N
XLogP-0.93
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol with MolForge

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Related Compounds

3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
2,2-dimethylpropane-1,3-diol;hexanedioic acid;3-hydroxy-2,2-dimethylpropanoic acid
CID 174628452
2-(2-hydroxyethoxy)ethyl 3-hydroxy-2,2-dimethylpropanoate
CID 18552285
acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
benzene-1,4-diol;2,2-dimethylpropane-1,3-diol;2-(2-hydroxyethoxy)ethanol
CID 67171689
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
2-ethyl-4-(2-hydroxyethoxy)-2-methylbutanoic acid
CID 79425713
4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
CID 114899523
2-(2-hydroxyethoxy)ethanol;propanoic acid;pentahydrofluoride
CID 175224528
[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]carbamic acid
CID 87536176
2-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylpropanoic acid
CID 62821128
2-(2-hydroxyethoxy)ethanol;2-methoxypropane-1,2,3-tricarboxylic acid
CID 87565303

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol (CID 87452046) is 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol is CC(C)(CO)C(=O)O.CC(C)(CO)CO.OCCOCCO.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol?
The InChIKey is IKNGPNSVDMOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C5H12O2.C4H10O3/c1-5(2,3-6)4(7)8;1-5(2,3-6)4-7;5-1-3-7-4-2-6/h6H,3H2,1-2H3,(H,7,8);6-7H,3-4H2,1-2H3;5-6H,1-4H2.
What are the key properties of 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol?
2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol has a molecular weight of 328.40 g/mol, XLogP of -0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;3-hydroxy-2,2-dimethylpropanoic acid;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 87452046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).