methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate

C9H14O6 — CID 59447785

IUPACmethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C9H14O6/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2/h5,10H,1-4H3/b6-5-
InChIKeyMOFWKSJWXNDZMF-WAYWQWQTSA-N
MW218.20 g/mol
LogP0.18
Rot. Bonds5

About methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate

methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate (PubChem CID 59447785) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
PubChem CID59447785
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C(C)(OC)OC
InChIInChI=1S/C9H14O6/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2/h5,10H,1-4H3/b6-5-
InChIKeyMOFWKSJWXNDZMF-WAYWQWQTSA-N
XLogP0.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-4,4-dimethoxypent-2-enedioate
CID 101276912
methyl (2Z)-2-hydroxy-4-oxopent-2-enoate
CID 6917290
methyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 58045013
2-Pentenoic acid, 2-hydroxy-4-oxo-, methyl ester
CID 7061615
2-Pentenedioic acid, 2-methoxy-, dimethyl ester
CID 5364212
(Z)-ethyl 2-hydroxy-4-oxohex-2-enoate
CID 12123388
cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)
CID 134899618
propyl (Z)-2-hydroxy-4-oxopent-2-enoate
CID 99118679
Methyl 2-hydroxy-5-methyl-4-oxohex-2-enoate
CID 42576439
methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate
CID 82646175
2-Pentenedioic acid, 4,4-dimethoxy-, dimethyl ester, (Z)-
CID 97547084
2-Hexenoic acid, 2-hydroxy-4-oxo-, methyl ester, (Z)-
CID 15309983

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate (CID 59447785) is methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate is COC(=O)/C(O)=C/C(=O)C(C)(OC)OC.
What is the InChIKey of methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
The InChIKey is MOFWKSJWXNDZMF-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(14-3,15-4)7(11)5-6(10)8(12)13-2/h5,10H,1-4H3/b6-5-.
What are the key properties of methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate?
methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate has a molecular weight of 218.20 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate is sourced from PubChem (CID 59447785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).