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

C17H22O4 — CID 91721891

IUPAC1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-15(14-8-6-5-7-9-14)21-17(19)11-10-16(18)20-12-13(2)3/h5-11,13,15H,4,12H2,1-3H3/b11-10+
InChIKeyWEEKTTUUSMCYBS-ZHACJKMWSA-N
MW290.36 g/mol
LogP3.44
Rot. Bonds7

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

1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91721891) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
PubChem CID91721891
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-15(14-8-6-5-7-9-14)21-17(19)11-10-16(18)20-12-13(2)3/h5-11,13,15H,4,12H2,1-3H3/b11-10+
InChIKeyWEEKTTUUSMCYBS-ZHACJKMWSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
1-phenylpropyl (E)-but-2-enoate
CID 22706710
1-phenylpropyl 2-phenylpropanoate
CID 174489936
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
1-phenylpropyl 2-hydroxyacetate
CID 174847309
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (CID 91721891) is 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is CCC(OC(=O)/C=C/C(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is WEEKTTUUSMCYBS-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-15(14-8-6-5-7-9-14)21-17(19)11-10-16(18)20-12-13(2)3/h5-11,13,15H,4,12H2,1-3H3/b11-10+.
What are the key properties of 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 290.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91721891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).