methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate

C8H14O4 — CID 134995577

IUPACmethyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](OO)C(C)C
InChIInChI=1S/C8H14O4/c1-5(2)7(12-10)6(3)8(9)11-4/h5,7,10H,3H2,1-2,4H3/t7-/m0/s1
InChIKeyREPXXCRBRYTXER-ZETCQYMHSA-N
MW174.20 g/mol
LogP1.23
Rot. Bonds4

About methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate

methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate (PubChem CID 134995577) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate
PubChem CID134995577
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](OO)C(C)C
InChIInChI=1S/C8H14O4/c1-5(2)7(12-10)6(3)8(9)11-4/h5,7,10H,3H2,1-2,4H3/t7-/m0/s1
InChIKeyREPXXCRBRYTXER-ZETCQYMHSA-N
XLogP1.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.23
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 methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate?
The IUPAC name of methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate (CID 134995577) is methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate.
What is the SMILES notation for methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate?
The canonical SMILES for methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate is C=C(C(=O)OC)[C@@H](OO)C(C)C.
What is the InChIKey of methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate?
The InChIKey is REPXXCRBRYTXER-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(2)7(12-10)6(3)8(9)11-4/h5,7,10H,3H2,1-2,4H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate?
methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate has a molecular weight of 174.20 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroperoxy-4-methyl-2-methylidenepentanoate is sourced from PubChem (CID 134995577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).