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

C11H16O6 — CID 54771871

IUPACdimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
SMILESCCC(C(=O)OC)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-8(11(15)17-3)9(13)5-7(12)6-10(14)16-2/h5,8,13H,4,6H2,1-3H3/b9-5-
InChIKeyRZVYSJCFEBTZCZ-UITAMQMPSA-N
MW244.24 g/mol
LogP0.76
Rot. Bonds6

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

dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate (PubChem CID 54771871) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
PubChem CID54771871
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate
SMILESCCC(C(=O)OC)/C(O)=C/C(=O)CC(=O)OC
InChIInChI=1S/C11H16O6/c1-4-8(11(15)17-3)9(13)5-7(12)6-10(14)16-2/h5,8,13H,4,6H2,1-3H3/b9-5-
InChIKeyRZVYSJCFEBTZCZ-UITAMQMPSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid
CID 56924017
dimethyl 2-[(2E)-5-oxo-2-hexenyl]malonate
CID 12813369
1,4-Diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
CID 86224060
1-O-ethyl 7-O-methyl (Z)-2-fluoro-3-hydroxy-5-oxohept-3-enedioate
CID 54772099
1-O-ethyl 7-O-methyl (Z)-3-hydroxy-2-methyl-5-oxohept-3-enedioate
CID 54771870
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
CID 19884516
Ethyl 2-acetyl-6-hydroxyhex-3-enoate
CID 57232814
2-Acetyl-4-but-1-en-2-yloxyhex-3-enoic acid
CID 57244090
2-Acetyl-3-hydroxy-5-oxohex-3-enoic acid
CID 60150194
Ethyl 3-hydroxy-2-methyl-5-oxohex-3-enoate
CID 71347264
2-(3-Ethylpent-2-enoyl)propanedioic acid
CID 87961133
2-Methoxycarbonylhex-4-enoic acid
CID 88256955

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate?
The IUPAC name of dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate (CID 54771871) is dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate.
What is the SMILES notation for dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate?
The canonical SMILES for dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate is CCC(C(=O)OC)/C(O)=C/C(=O)CC(=O)OC.
What is the InChIKey of dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate?
The InChIKey is RZVYSJCFEBTZCZ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-8(11(15)17-3)9(13)5-7(12)6-10(14)16-2/h5,8,13H,4,6H2,1-3H3/b9-5-.
What are the key properties of dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate?
dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate has a molecular weight of 244.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-ethyl-3-hydroxy-5-oxohept-3-enedioate is sourced from PubChem (CID 54771871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).