1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

C21H30O4 — CID 91701340

IUPAC1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C21H30O4/c1-4-7-11-17(5-2)16-24-20(22)14-15-21(23)25-19(6-3)18-12-9-8-10-13-18/h8-10,12-15,17,19H,4-7,11,16H2,1-3H3/b15-14+
InChIKeyZDSUNJXXKIDOOJ-CCEZHUSRSA-N
MW346.47 g/mol
LogP5.00
Rot. Bonds11

About 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91701340) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
PubChem CID91701340
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C21H30O4/c1-4-7-11-17(5-2)16-24-20(22)14-15-21(23)25-19(6-3)18-12-9-8-10-13-18/h8-10,12-15,17,19H,4-7,11,16H2,1-3H3/b15-14+
InChIKeyZDSUNJXXKIDOOJ-CCEZHUSRSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
1-phenylpropyl (E)-but-2-enoate
CID 22706710
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (CID 91701340) is 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C/C(=O)OC(CC)c1ccccc1.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is ZDSUNJXXKIDOOJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-7-11-17(5-2)16-24-20(22)14-15-21(23)25-19(6-3)18-12-9-8-10-13-18/h8-10,12-15,17,19H,4-7,11,16H2,1-3H3/b15-14+.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 346.47 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).