2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate

C9H16O4 — CID 163063699

IUPAC2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)[C@H](C)OO
InChIInChI=1S/C9H16O4/c1-6(2)5-12-9(10)7(3)8(4)13-11/h6,8,11H,3,5H2,1-2,4H3/t8-/m0/s1
InChIKeySOVQOZJGRUXYPW-QMMMGPOBSA-N
MW188.22 g/mol
LogP1.62
Rot. Bonds5

About 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate

2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate (PubChem CID 163063699) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate
PubChem CID163063699
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)C)[C@H](C)OO
InChIInChI=1S/C9H16O4/c1-6(2)5-12-9(10)7(3)8(4)13-11/h6,8,11H,3,5H2,1-2,4H3/t8-/m0/s1
InChIKeySOVQOZJGRUXYPW-QMMMGPOBSA-N
XLogP1.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate?
The IUPAC name of 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate (CID 163063699) is 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate.
What is the SMILES notation for 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate?
The canonical SMILES for 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate is C=C(C(=O)OCC(C)C)[C@H](C)OO.
What is the InChIKey of 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate?
The InChIKey is SOVQOZJGRUXYPW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)5-12-9(10)7(3)8(4)13-11/h6,8,11H,3,5H2,1-2,4H3/t8-/m0/s1.
What are the key properties of 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate?
2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate has a molecular weight of 188.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate is sourced from PubChem (CID 163063699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).