bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate

C17H22O10 — CID 87087130

IUPACbis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OOC(=O)OC(=O)C(=C)C
InChIInChI=1S/C9H10O6.2C4H6O2/c1-5(2)7(10)13-9(12)15-14-8(11)6(3)4;2*1-3(2)4(5)6/h1,3H2,2,4H3;2*1H2,2H3,(H,5,6)
InChIKeyVYOBQWPXDXCEKZ-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.57
Rot. Bonds4

About bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate

bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate (PubChem CID 87087130) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate
PubChem CID87087130
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Namebis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OOC(=O)OC(=O)C(=C)C
InChIInChI=1S/C9H10O6.2C4H6O2/c1-5(2)7(10)13-9(12)15-14-8(11)6(3)4;2*1-3(2)4(5)6/h1,3H2,2,4H3;2*1H2,2H3,(H,5,6)
InChIKeyVYOBQWPXDXCEKZ-UHFFFAOYSA-N
XLogP2.57
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
acetyloxycarbonyl 2-methylprop-2-enoate
CID 118497661
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
2,2-dihydroxypropanoyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 161234061
2-methylprop-2-enoic acid;2-prop-1-en-2-yloxyprop-1-ene
CID 87378028
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate?
The IUPAC name of bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate (CID 87087130) is bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate?
The canonical SMILES for bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OOC(=O)OC(=O)C(=C)C.
What is the InChIKey of bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate?
The InChIKey is VYOBQWPXDXCEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6.2C4H6O2/c1-5(2)7(10)13-9(12)15-14-8(11)6(3)4;2*1-3(2)4(5)6/h1,3H2,2,4H3;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate?
bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate has a molecular weight of 386.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate is sourced from PubChem (CID 87087130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).