methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C15H18O6 — CID 74565208

IUPACmethyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1cccc(OCC)c1C(O)=CC(=O)C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-20-12-7-6-8-13(21-5-2)14(12)10(16)9-11(17)15(18)19-3/h6-9,16H,4-5H2,1-3H3
InChIKeyXOLRJQNLBVSNMA-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.12
Rot. Bonds7

About methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 74565208) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID74565208
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOc1cccc(OCC)c1C(O)=CC(=O)C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-20-12-7-6-8-13(21-5-2)14(12)10(16)9-11(17)15(18)19-3/h6-9,16H,4-5H2,1-3H3
InChIKeyXOLRJQNLBVSNMA-UHFFFAOYSA-N
XLogP2.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
1-(2-ethoxy-6-methoxyphenyl)ethenol
CID 142811438
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267
methyl 2-diazo-2-(2-ethoxyphenyl)acetate
CID 101119436
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 74565208) is methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCOc1cccc(OCC)c1C(O)=CC(=O)C(=O)OC.
What is the InChIKey of methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is XOLRJQNLBVSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-20-12-7-6-8-13(21-5-2)14(12)10(16)9-11(17)15(18)19-3/h6-9,16H,4-5H2,1-3H3.
What are the key properties of methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 294.30 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 74565208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).