methyl 3-hydroperoxy-2-methylidenepentanoate

C7H12O4 — CID 11019156

IUPACmethyl 3-hydroperoxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(CC)OO
InChIInChI=1S/C7H12O4/c1-4-6(11-9)5(2)7(8)10-3/h6,9H,2,4H2,1,3H3
InChIKeySJOMAHZLWKPQDO-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.98
Rot. Bonds4

About methyl 3-hydroperoxy-2-methylidenepentanoate

methyl 3-hydroperoxy-2-methylidenepentanoate (PubChem CID 11019156) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 3-hydroperoxy-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 3-hydroperoxy-2-methylidenepentanoate
PubChem CID11019156
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 3-hydroperoxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(CC)OO
InChIInChI=1S/C7H12O4/c1-4-6(11-9)5(2)7(8)10-3/h6,9H,2,4H2,1,3H3
InChIKeySJOMAHZLWKPQDO-UHFFFAOYSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-methyl-2-methylidenebutanoate
CID 534902
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 3-(diethylamino)-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 141011598
3-hydroxy-2-methylidenepentaneperoxoic acid
CID 175223388
dimethyl 2-fluoro-3-methylidenebutanedioate
CID 90023364
methyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
CID 87380140
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate
CID 102012982

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroperoxy-2-methylidenepentanoate?
The IUPAC name of methyl 3-hydroperoxy-2-methylidenepentanoate (CID 11019156) is methyl 3-hydroperoxy-2-methylidenepentanoate.
What is the SMILES notation for methyl 3-hydroperoxy-2-methylidenepentanoate?
The canonical SMILES for methyl 3-hydroperoxy-2-methylidenepentanoate is C=C(C(=O)OC)C(CC)OO.
What is the InChIKey of methyl 3-hydroperoxy-2-methylidenepentanoate?
The InChIKey is SJOMAHZLWKPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-6(11-9)5(2)7(8)10-3/h6,9H,2,4H2,1,3H3.
What are the key properties of methyl 3-hydroperoxy-2-methylidenepentanoate?
methyl 3-hydroperoxy-2-methylidenepentanoate has a molecular weight of 160.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroperoxy-2-methylidenepentanoate is sourced from PubChem (CID 11019156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).