methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate

C7H12O4 — CID 71332855

IUPACmethyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(C)OO
InChIInChI=1S/C7H12O4/c1-5(6(8)10-4)7(2,3)11-9/h9H,1H2,2-4H3
InChIKeyUXFPBYWAPZSFAM-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.98
Rot. Bonds3

About methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate

methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate (PubChem CID 71332855) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate
PubChem CID71332855
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)(C)OO
InChIInChI=1S/C7H12O4/c1-5(6(8)10-4)7(2,3)11-9/h9H,1H2,2-4H3
InChIKeyUXFPBYWAPZSFAM-UHFFFAOYSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': '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

methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
CID 90771270
methyl 3-hydroxy-2-methylidene-3-propylhexanoate
CID 14006518
dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl 3,3-dimethyl-2-methylidenenonadecanoate
CID 175497695
3-methoxy-3-oxo(313C)prop-1-en-2-olate
CID 102061344
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
dimethyl oxalate;hydrochloride
CID 172754902

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate (CID 71332855) is methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OC)C(C)(C)OO.
What is the InChIKey of methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate?
The InChIKey is UXFPBYWAPZSFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(6(8)10-4)7(2,3)11-9/h9H,1H2,2-4H3.
What are the key properties of methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate?
methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroperoxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 71332855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).