4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate

C16H20O6 — CID 91721494

IUPAC4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCOc1cccc(OC)c1OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C16H20O6/c1-11(2)10-21-14(17)8-9-15(18)22-16-12(19-3)6-5-7-13(16)20-4/h5-9,11H,10H2,1-4H3/b9-8+
InChIKeyWBIBSGQHMHQOBQ-CMDGGOBGSA-N
MW308.33 g/mol
LogP2.36
Rot. Bonds7

About 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate

4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91721494) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91721494
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCOc1cccc(OC)c1OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C16H20O6/c1-11(2)10-21-14(17)8-9-15(18)22-16-12(19-3)6-5-7-13(16)20-4/h5-9,11H,10H2,1-4H3/b9-8+
InChIKeyWBIBSGQHMHQOBQ-CMDGGOBGSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69127135
(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91721580
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoate
CID 23124921
[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
CID 91732291
[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
CID 175864999
(2,6-dimethoxyphenyl) 2-(diethylamino)propanoate;hydrochloride
CID 74069880
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
2-methylpropyl 2-[2-(2-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712098

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91721494) is 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is COc1cccc(OC)c1OC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is WBIBSGQHMHQOBQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20O6/c1-11(2)10-21-14(17)8-9-15(18)22-16-12(19-3)6-5-7-13(16)20-4/h5-9,11H,10H2,1-4H3/b9-8+.
What are the key properties of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 308.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).