2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate

C7H12O4 — CID 163062158

IUPAC2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate
SMILESC=C(C)COC(=O)[C@@H](C)OO
InChIInChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3/t6-/m1/s1
InChIKeyNULDVXWORWTDNM-ZCFIWIBFSA-N
MW160.17 g/mol
LogP0.98
Rot. Bonds4

About 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate

2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate (PubChem CID 163062158) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate
PubChem CID163062158
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate
SMILESC=C(C)COC(=O)[C@@H](C)OO
InChIInChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3/t6-/m1/s1
InChIKeyNULDVXWORWTDNM-ZCFIWIBFSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate?
The IUPAC name of 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate (CID 163062158) is 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate.
What is the SMILES notation for 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate?
The canonical SMILES for 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate is C=C(C)COC(=O)[C@@H](C)OO.
What is the InChIKey of 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate?
The InChIKey is NULDVXWORWTDNM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3/t6-/m1/s1.
What are the key properties of 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate?
2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate has a molecular weight of 160.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (2R)-2-hydroperoxypropanoate is sourced from PubChem (CID 163062158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).