2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol

C25H36O8 — CID 67679801

IUPAC2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C6H6O.C5H12O2.2C4H6O2/c2*7-6-4-2-1-3-5-6;1-5(2,3-6)4-7;2*1-3(2)4(5)6/h2*1-5,7H;6-7H,3-4H2,1-2H3;2*1H2,2H3,(H,5,6)
InChIKeyMHVWMNIFOUTTND-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.08
Rot. Bonds4

About 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol

2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol (PubChem CID 67679801) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol
PubChem CID67679801
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C6H6O.C5H12O2.2C4H6O2/c2*7-6-4-2-1-3-5-6;1-5(2,3-6)4-7;2*1-3(2)4(5)6/h2*1-5,7H;6-7H,3-4H2,1-2H3;2*1H2,2H3,(H,5,6)
InChIKeyMHVWMNIFOUTTND-UHFFFAOYSA-N
XLogP4.08
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol (CID 67679801) is 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol?
The InChIKey is MHVWMNIFOUTTND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O.C5H12O2.2C4H6O2/c2*7-6-4-2-1-3-5-6;1-5(2,3-6)4-7;2*1-3(2)4(5)6/h2*1-5,7H;6-7H,3-4H2,1-2H3;2*1H2,2H3,(H,5,6).
What are the key properties of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol?
2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);phenol has a molecular weight of 464.56 g/mol, XLogP of 4.08, 4 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;bis(2-methylprop-2-enoic acid);phenol is sourced from PubChem (CID 67679801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).