2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate

C28H43Cl11O9 — CID 159250969

IUPAC2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(Cl)C(=O)O.CC(C)(Cl)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2.C8H11Cl3O2.C4H7Cl3O.C4H7ClO2.C4H6O2/c1-6(2,9)5(13)14-7(3,4)8(10,11)12;1-5(2)6(12)13-7(3,4)8(9,10)11;1-3(2,8)4(5,6)7;1-4(2,5)3(6)7;1-3(2)4(5)6/h1-4H3;1H2,2-4H3;8H,1-2H3;1-2H3,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyKVHHDKDKRXQUBO-UHFFFAOYSA-N
MW913.63 g/mol
LogP10.81
Rot. Bonds6

About 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate

2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate (PubChem CID 159250969) has the molecular formula C28H43Cl11O9 and a molecular weight of 913.63 g/mol. Its IUPAC name is 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate
PubChem CID159250969
Molecular FormulaC28H43Cl11O9
Molecular Weight913.63 g/mol
Exact Mass907.95
IUPAC Name2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(Cl)C(=O)O.CC(C)(Cl)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2.C8H11Cl3O2.C4H7Cl3O.C4H7ClO2.C4H6O2/c1-6(2,9)5(13)14-7(3,4)8(10,11)12;1-5(2)6(12)13-7(3,4)8(9,10)11;1-3(2,8)4(5,6)7;1-4(2,5)3(6)7;1-3(2)4(5)6/h1-4H3;1H2,2-4H3;8H,1-2H3;1-2H3,(H,6,7);1H2,2H3,(H,5,6)
InChIKeyKVHHDKDKRXQUBO-UHFFFAOYSA-N
XLogP10.81
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.63
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
2,2-dihydroxypropanoyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 161234061
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 58164580
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
CID 172707833
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid
CID 87881938
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate (CID 159250969) is 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(Cl)C(=O)O.CC(C)(Cl)C(=O)OC(C)(C)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate?
The InChIKey is KVHHDKDKRXQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O2.C8H11Cl3O2.C4H7Cl3O.C4H7ClO2.C4H6O2/c1-6(2,9)5(13)14-7(3,4)8(10,11)12;1-5(2)6(12)13-7(3,4)8(9,10)11;1-3(2,8)4(5,6)7;1-4(2,5)3(6)7;1-3(2)4(5)6/h1-4H3;1H2,2-4H3;8H,1-2H3;1-2H3,(H,6,7);1H2,2H3,(H,5,6).
What are the key properties of 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate?
2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate has a molecular weight of 913.63 g/mol, XLogP of 10.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159250969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).