methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate

C6H10O5 — CID 86096947

IUPACmethyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(CO)OO
InChIInChI=1S/C6H10O5/c1-4(6(8)10-2)5(3-7)11-9/h5,7,9H,1,3H2,2H3
InChIKeyZLEVUOVJSAZVBC-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.43
Rot. Bonds4

About methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate

methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate (PubChem CID 86096947) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate
PubChem CID86096947
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Namemethyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(CO)OO
InChIInChI=1S/C6H10O5/c1-4(6(8)10-2)5(3-7)11-9/h5,7,9H,1,3H2,2H3
InChIKeyZLEVUOVJSAZVBC-UHFFFAOYSA-N
XLogP-0.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,4-Dihydroxy-2-methylidenebutanoic acid
CID 14312131
Methyl 3-hydroxy-2-methylen-butanoat
CID 5080248
Methyl (S)-3-hydroxy-2-methylenebutanoate
CID 642255
Methyl 3,4,5-trihydroxy-2-methylidenepentanoate
CID 52948236
Methyl (R)-3-hydroxy-2-methylenebutanoate
CID 11147730
1-Ethyl 4-methyl 2-hydroxy-3-methylenesuccinate
CID 13651873
2-Hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enoic acid
CID 10987310
Dimethyl 2-Hydroxy-3-methylenesuccinate
CID 11030316
Methyl 3,4-dihydroxy-2-methylidenebutanoate
CID 5319589
methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 11074157
dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate
CID 13237340
dimethyl (2R)-2-hydroxy-3-methylidenebutanedioate
CID 13237341

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate (CID 86096947) is methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC)C(CO)OO.
What is the InChIKey of methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate?
The InChIKey is ZLEVUOVJSAZVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c1-4(6(8)10-2)5(3-7)11-9/h5,7,9H,1,3H2,2H3.
What are the key properties of methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate?
methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate has a molecular weight of 162.14 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 86096947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).