[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate

C10H16O4 — CID 163020172

IUPAC[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(COC(=O)/C(C)=C\C)OO
InChIInChI=1S/C10H16O4/c1-5-8(3)9(11)13-7-10(4,6-2)14-12/h5-6,12H,2,7H2,1,3-4H3/b8-5-/t10-/m1/s1
InChIKeyDFLZEWKMJGFTBE-DAGBOUIGSA-N
MW200.23 g/mol
LogP1.93
Rot. Bonds5

About [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate

[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate (PubChem CID 163020172) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate
PubChem CID163020172
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(COC(=O)/C(C)=C\C)OO
InChIInChI=1S/C10H16O4/c1-5-8(3)9(11)13-7-10(4,6-2)14-12/h5-6,12H,2,7H2,1,3-4H3/b8-5-/t10-/m1/s1
InChIKeyDFLZEWKMJGFTBE-DAGBOUIGSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate (CID 163020172) is [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate is C=C[C@](C)(COC(=O)/C(C)=C\C)OO.
What is the InChIKey of [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate?
The InChIKey is DFLZEWKMJGFTBE-DAGBOUIGSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-8(3)9(11)13-7-10(4,6-2)14-12/h5-6,12H,2,7H2,1,3-4H3/b8-5-/t10-/m1/s1.
What are the key properties of [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate?
[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163020172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).