methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate

C7H9Cl3O5 — CID 134105966

IUPACmethyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate
SMILESCOC(=O)/C(=C(/O)OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O5/c1-14-5(12)3(6(13)15-2)4(11)7(8,9)10/h4,11-12H,1-2H3/b5-3-
InChIKeyYHAQQIYWVSFSJI-HYXAFXHYSA-N
MW279.50 g/mol
LogP1.31
Rot. Bonds3

About methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate

methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate (PubChem CID 134105966) has the molecular formula C7H9Cl3O5 and a molecular weight of 279.50 g/mol. Its IUPAC name is methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate.

Molecular Properties

Compound Namemethyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate
PubChem CID134105966
Molecular FormulaC7H9Cl3O5
Molecular Weight279.50 g/mol
Exact Mass277.95
IUPAC Namemethyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate
SMILESCOC(=O)/C(=C(/O)OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O5/c1-14-5(12)3(6(13)15-2)4(11)7(8,9)10/h4,11-12H,1-2H3/b5-3-
InChIKeyYHAQQIYWVSFSJI-HYXAFXHYSA-N
XLogP1.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.50
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
CID 134096248
methyl (2S)-2,3,3,3-tetrachloropropanoate
CID 5324933
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
dimethyl oxalate
CID 11120
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
CID 15051033
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate?
The IUPAC name of methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate (CID 134105966) is methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate.
What is the SMILES notation for methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate?
The canonical SMILES for methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate is COC(=O)/C(=C(/O)OC)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate?
The InChIKey is YHAQQIYWVSFSJI-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9Cl3O5/c1-14-5(12)3(6(13)15-2)4(11)7(8,9)10/h4,11-12H,1-2H3/b5-3-.
What are the key properties of methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate?
methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate has a molecular weight of 279.50 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4,4,4-trichloro-3-hydroxy-2-[hydroxy(methoxy)methylidene]butanoate is sourced from PubChem (CID 134105966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).