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

C11H19ClO6 — CID 71431738

IUPAC3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC(O)CCl
InChIInChI=1S/2C4H6O2.C3H7ClO2/c2*1-3(2)4(5)6;4-1-3(6)2-5/h2*1H2,2H3,(H,5,6);3,5-6H,1-2H2
InChIKeySXAQBHBHFJPYMZ-UHFFFAOYSA-N
MW282.72 g/mol
LogP0.87
Rot. Bonds4

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

3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 71431738) has the molecular formula C11H19ClO6 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
PubChem CID71431738
Molecular FormulaC11H19ClO6
Molecular Weight282.72 g/mol
Exact Mass282.09
IUPAC Name3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC(O)CCl
InChIInChI=1S/2C4H6O2.C3H7ClO2/c2*1-3(2)4(5)6;4-1-3(6)2-5/h2*1H2,2H3,(H,5,6);3,5-6H,1-2H2
InChIKeySXAQBHBHFJPYMZ-UHFFFAOYSA-N
XLogP0.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
CID 162197824
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
1-methylpiperidine;2-methylprop-2-enoic acid;propane-1,2,3-triol
CID 174805554
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
aminomethanol;2-methylprop-2-enoic acid
CID 122684678

Frequently Asked Questions

What is the IUPAC name of 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid) (CID 71431738) is 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.OCC(O)CCl.
What is the InChIKey of 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The InChIKey is SXAQBHBHFJPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O2.C3H7ClO2/c2*1-3(2)4(5)6;4-1-3(6)2-5/h2*1H2,2H3,(H,5,6);3,5-6H,1-2H2.
What are the key properties of 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)?
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 282.72 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 71431738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).