2-hydroperoxy-2-methylpropane;prop-2-enoic acid

C7H14O4 — CID 158563698

IUPAC2-hydroperoxy-2-methylpropane;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)OO
InChIInChI=1S/C4H10O2.C3H4O2/c1-4(2,3)6-5;1-2-3(4)5/h5H,1-3H3;2H,1H2,(H,4,5)
InChIKeyHREYODWTSZMAMO-UHFFFAOYSA-N
MW162.18 g/mol
LogP1.53
Rot. Bonds1

About 2-hydroperoxy-2-methylpropane;prop-2-enoic acid

2-hydroperoxy-2-methylpropane;prop-2-enoic acid (PubChem CID 158563698) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;prop-2-enoic acid.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;prop-2-enoic acid
PubChem CID158563698
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2-hydroperoxy-2-methylpropane;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)OO
InChIInChI=1S/C4H10O2.C3H4O2/c1-4(2,3)6-5;1-2-3(4)5/h5H,1-3H3;2H,1H2,(H,4,5)
InChIKeyHREYODWTSZMAMO-UHFFFAOYSA-N
XLogP1.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
chloromethane;chromium;prop-2-enoic acid
CID 174311629
methoxymethane;prop-2-enoic acid
CID 22665045
methanol;prop-2-enoic acid
CID 159043362
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
(Z)-4-amino-4-oxobut-2-enoic acid;2-hydroperoxy-2-methylpropane
CID 162190186
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
methanethiol;prop-2-enoic acid
CID 158379466

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methylpropane;prop-2-enoic acid?
The IUPAC name of 2-hydroperoxy-2-methylpropane;prop-2-enoic acid (CID 158563698) is 2-hydroperoxy-2-methylpropane;prop-2-enoic acid.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;prop-2-enoic acid?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;prop-2-enoic acid is C=CC(=O)O.CC(C)(C)OO.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;prop-2-enoic acid?
The InChIKey is HREYODWTSZMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H4O2/c1-4(2,3)6-5;1-2-3(4)5/h5H,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 2-hydroperoxy-2-methylpropane;prop-2-enoic acid?
2-hydroperoxy-2-methylpropane;prop-2-enoic acid has a molecular weight of 162.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;prop-2-enoic acid is sourced from PubChem (CID 158563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).