dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate

C9H11ClO6 — CID 54771872

IUPACdimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate
SMILESCOC(=O)CC(=O)/C=C(\O)C(Cl)C(=O)OC
InChIInChI=1S/C9H11ClO6/c1-15-7(13)4-5(11)3-6(12)8(10)9(14)16-2/h3,8,12H,4H2,1-2H3/b6-3-
InChIKeyAYJVGBDPYMZKGC-UTCJRWHESA-N
MW250.63 g/mol
LogP0.34
Rot. Bonds5

About dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate

dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate (PubChem CID 54771872) has the molecular formula C9H11ClO6 and a molecular weight of 250.63 g/mol. Its IUPAC name is dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate
PubChem CID54771872
Molecular FormulaC9H11ClO6
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Namedimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate
SMILESCOC(=O)CC(=O)/C=C(\O)C(Cl)C(=O)OC
InChIInChI=1S/C9H11ClO6/c1-15-7(13)4-5(11)3-6(12)8(10)9(14)16-2/h3,8,12H,4H2,1-2H3/b6-3-
InChIKeyAYJVGBDPYMZKGC-UTCJRWHESA-N
XLogP0.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
CID 54771871
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
CID 159844202
methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
CID 98474144
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
2-chloro-10-methoxy-3,10-dioxodecanoic acid
CID 21406410
methyl 3,3-dichloropropanoate
CID 522760
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
CID 87726616
CID 87726616
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate?
The IUPAC name of dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate (CID 54771872) is dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate.
What is the SMILES notation for dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate?
The canonical SMILES for dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate is COC(=O)CC(=O)/C=C(\O)C(Cl)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate?
The InChIKey is AYJVGBDPYMZKGC-UTCJRWHESA-N. The full InChI is InChI=1S/C9H11ClO6/c1-15-7(13)4-5(11)3-6(12)8(10)9(14)16-2/h3,8,12H,4H2,1-2H3/b6-3-.
What are the key properties of dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate?
dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate has a molecular weight of 250.63 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate is sourced from PubChem (CID 54771872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).