methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate

C10H13Cl3O3 — CID 14293956

IUPACmethyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
SMILESCOC(=O)/C(=C\CC(C)C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O3/c1-6(2)4-5-7(9(15)16-3)8(14)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-
InChIKeyQCRDNGMIPDZJFO-ALCCZGGFSA-N
MW287.57 g/mol
LogP3.07
Rot. Bonds4

About methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate

methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate (PubChem CID 14293956) has the molecular formula C10H13Cl3O3 and a molecular weight of 287.57 g/mol. Its IUPAC name is methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
PubChem CID14293956
Molecular FormulaC10H13Cl3O3
Molecular Weight287.57 g/mol
Exact Mass285.99
IUPAC Namemethyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
SMILESCOC(=O)/C(=C\CC(C)C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O3/c1-6(2)4-5-7(9(15)16-3)8(14)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-
InChIKeyQCRDNGMIPDZJFO-ALCCZGGFSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
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methyl (Z)-2-acetamido-5-methylhex-2-enoate
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3-(3-methylbutylidene)pentane-2,4-dione
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propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
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2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate?
The IUPAC name of methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate (CID 14293956) is methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate.
What is the SMILES notation for methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate?
The canonical SMILES for methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate is COC(=O)/C(=C\CC(C)C)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate?
The InChIKey is QCRDNGMIPDZJFO-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H13Cl3O3/c1-6(2)4-5-7(9(15)16-3)8(14)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-.
What are the key properties of methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate?
methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate has a molecular weight of 287.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate is sourced from PubChem (CID 14293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).