2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)

C22H54O14 — CID 172778352

IUPAC2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
SMILESC=C(C)C(=O)O.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO
InChIInChI=1S/C4H6O2.6C3H8O2/c1-3(2)4(5)6;6*1-3(5)2-4/h1H2,2H3,(H,5,6);6*3-5H,2H2,1H3
InChIKeyNXIKDXYSDILOPW-UHFFFAOYSA-N
MW542.66 g/mol
LogP-3.20
Rot. Bonds7

About 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)

2-methylprop-2-enoic acid;hexakis(propane-1,2-diol) (PubChem CID 172778352) has the molecular formula C22H54O14 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol).

Molecular Properties

Compound Name2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
PubChem CID172778352
Molecular FormulaC22H54O14
Molecular Weight542.66 g/mol
Exact Mass542.35
IUPAC Name2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
SMILESC=C(C)C(=O)O.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO
InChIInChI=1S/C4H6O2.6C3H8O2/c1-3(2)4(5)6;6*1-3(5)2-4/h1H2,2H3,(H,5,6);6*3-5H,2H2,1H3
InChIKeyNXIKDXYSDILOPW-UHFFFAOYSA-N
XLogP-3.20
TPSA280.06 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 5-3.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)?
The IUPAC name of 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol) (CID 172778352) is 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol).
What is the SMILES notation for 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)?
The canonical SMILES for 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol) is C=C(C)C(=O)O.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.CC(O)CO.
What is the InChIKey of 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)?
The InChIKey is NXIKDXYSDILOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.6C3H8O2/c1-3(2)4(5)6;6*1-3(5)2-4/h1H2,2H3,(H,5,6);6*3-5H,2H2,1H3.
What are the key properties of 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)?
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol) has a molecular weight of 542.66 g/mol, XLogP of -3.20, 7 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;hexakis(propane-1,2-diol) is sourced from PubChem (CID 172778352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).