benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide

C49H84O12P- — CID 158771816

IUPACbenzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
SMILESC.C.C.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1.[PH2-]
InChIInChI=1S/C13H18O2.C11H12O2.C7H14O2.C6H12O2.C5H8O2.C4H6O2.3CH4.H2P/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-4(2)5(6)7-3;1-3(2)4(5)6;;;;/h5-9H,4,10H2,1-3H3;3-7H,1,8H2,2H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);1H2,2-3H3;1H2,2H3,(H,5,6);3*1H4;1H2/q;;;;;;;;;-1
InChIKeyIPYRZCCYNUGLQY-UHFFFAOYSA-N
MW896.17 g/mol
LogP12.19
Rot. Bonds13

About benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide

benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide (PubChem CID 158771816) has the molecular formula C49H84O12P- and a molecular weight of 896.17 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
PubChem CID158771816
Molecular FormulaC49H84O12P-
Molecular Weight896.17 g/mol
Exact Mass895.57
IUPAC Namebenzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
SMILESC.C.C.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1.[PH2-]
InChIInChI=1S/C13H18O2.C11H12O2.C7H14O2.C6H12O2.C5H8O2.C4H6O2.3CH4.H2P/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-4(2)5(6)7-3;1-3(2)4(5)6;;;;/h5-9H,4,10H2,1-3H3;3-7H,1,8H2,2H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);1H2,2-3H3;1H2,2H3,(H,5,6);3*1H4;1H2/q;;;;;;;;;-1
InChIKeyIPYRZCCYNUGLQY-UHFFFAOYSA-N
XLogP12.19
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.17
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide with MolForge

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
tris(benzyl 2,2-dimethylbutanoate);bis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-octatetracontamethylpentanonacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-heptatetracontacarboxylic acid
CID 158198109
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;dimethyl 3-ethyl-5-methyloxane-3,5-dicarboxylate;methyl 2,2-dimethylbutanoate;pentacosakis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 157124982
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
CID 22737298
benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 70554494
bis(benzyl 2,2-dimethylbutanoate);tetrakis(carbon dioxide);cyclohexylmethyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;tetrakis(methyl 2,2-dimethylbutanoate);tetrakis(methyl 3-ethyl-5,5-dimethyloxane-3-carboxylate)
CID 158266927

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide?
The IUPAC name of benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide (CID 158771816) is benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide is C.C.C.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCc1ccccc1.[PH2-].
What is the InChIKey of benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide?
The InChIKey is IPYRZCCYNUGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H12O2.C7H14O2.C6H12O2.C5H8O2.C4H6O2.3CH4.H2P/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;1-4(2)5(6)7-3;1-3(2)4(5)6;;;;/h5-9H,4,10H2,1-3H3;3-7H,1,8H2,2H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);1H2,2-3H3;1H2,2H3,(H,5,6);3*1H4;1H2/q;;;;;;;;;-1.
What are the key properties of benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide?
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide has a molecular weight of 896.17 g/mol, XLogP of 12.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide is sourced from PubChem (CID 158771816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).