2-methylprop-2-eneperoxoic acid;propane-1,2-diol

C7H14O5 — CID 87451287

IUPAC2-methylprop-2-eneperoxoic acid;propane-1,2-diol
SMILESC=C(C)C(=O)OO.CC(O)CO
InChIInChI=1S/C4H6O3.C3H8O2/c1-3(2)4(5)7-6;1-3(5)2-4/h6H,1H2,2H3;3-5H,2H2,1H3
InChIKeyWDDQSLKBTIHDLZ-UHFFFAOYSA-N
MW178.18 g/mol
LogP-0.06
Rot. Bonds2

About 2-methylprop-2-eneperoxoic acid;propane-1,2-diol

2-methylprop-2-eneperoxoic acid;propane-1,2-diol (PubChem CID 87451287) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-methylprop-2-eneperoxoic acid;propane-1,2-diol.

Molecular Properties

Compound Name2-methylprop-2-eneperoxoic acid;propane-1,2-diol
PubChem CID87451287
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-methylprop-2-eneperoxoic acid;propane-1,2-diol
SMILESC=C(C)C(=O)OO.CC(O)CO
InChIInChI=1S/C4H6O3.C3H8O2/c1-3(2)4(5)7-6;1-3(5)2-4/h6H,1H2,2H3;3-5H,2H2,1H3
InChIKeyWDDQSLKBTIHDLZ-UHFFFAOYSA-N
XLogP-0.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-methylprop-2-eneperoxoic acid
CID 87450882
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
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
2-(2-hydroxypropoxy)propan-1-ol;2-methylprop-2-enoic acid;bis(propane-1,2-diol)
CID 175032657
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-eneperoxoic acid;propane-1,2-diol?
The IUPAC name of 2-methylprop-2-eneperoxoic acid;propane-1,2-diol (CID 87451287) is 2-methylprop-2-eneperoxoic acid;propane-1,2-diol.
What is the SMILES notation for 2-methylprop-2-eneperoxoic acid;propane-1,2-diol?
The canonical SMILES for 2-methylprop-2-eneperoxoic acid;propane-1,2-diol is C=C(C)C(=O)OO.CC(O)CO.
What is the InChIKey of 2-methylprop-2-eneperoxoic acid;propane-1,2-diol?
The InChIKey is WDDQSLKBTIHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C3H8O2/c1-3(2)4(5)7-6;1-3(5)2-4/h6H,1H2,2H3;3-5H,2H2,1H3.
What are the key properties of 2-methylprop-2-eneperoxoic acid;propane-1,2-diol?
2-methylprop-2-eneperoxoic acid;propane-1,2-diol has a molecular weight of 178.18 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-eneperoxoic acid;propane-1,2-diol is sourced from PubChem (CID 87451287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).