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

C20H28O6 — CID 91721489

IUPAC4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C20H28O6/c1-5-7-9-15(6-2)14-25-18(21)12-13-19(22)26-20-16(23-3)10-8-11-17(20)24-4/h8,10-13,15H,5-7,9,14H2,1-4H3/b13-12+
InChIKeySVCXTDDDLHQROL-OUKQBFOZSA-N
MW364.44 g/mol
LogP3.92
Rot. Bonds11

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

4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (PubChem CID 91721489) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
PubChem CID91721489
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C20H28O6/c1-5-7-9-15(6-2)14-25-18(21)12-13-19(22)26-20-16(23-3)10-8-11-17(20)24-4/h8,10-13,15H,5-7,9,14H2,1-4H3/b13-12+
InChIKeySVCXTDDDLHQROL-OUKQBFOZSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.92
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-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91734307
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721494
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
CID 129365299
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (CID 91721489) is 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is SVCXTDDDLHQROL-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H28O6/c1-5-7-9-15(6-2)14-25-18(21)12-13-19(22)26-20-16(23-3)10-8-11-17(20)24-4/h8,10-13,15H,5-7,9,14H2,1-4H3/b13-12+.
What are the key properties of 4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 364.44 g/mol, XLogP of 3.92, 11 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-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 91721489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).