1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate

C15H18O5 — CID 67579061

IUPAC1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
SMILESCC(O)COC(=O)/C=C\C(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H18O5/c1-11(16)10-19-14(17)8-9-15(18)20-12(2)13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3/b9-8-
InChIKeyZIRGLSAKXBAHLK-HJWRWDBZSA-N
MW278.30 g/mol
LogP1.77
Rot. Bonds6

About 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate

1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate (PubChem CID 67579061) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
PubChem CID67579061
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
SMILESCC(O)COC(=O)/C=C\C(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H18O5/c1-11(16)10-19-14(17)8-9-15(18)20-12(2)13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3/b9-8-
InChIKeyZIRGLSAKXBAHLK-HJWRWDBZSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
1-phenylethyl prop-2-enoate
CID 175321764
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
1-O-(2-hydroxypropyl) 4-O-(10-oxo-10-phenylmethoxydecan-5-yl) (Z)-but-2-enedioate
CID 154601448
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate (CID 67579061) is 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate is CC(O)COC(=O)/C=C\C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate?
The InChIKey is ZIRGLSAKXBAHLK-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H18O5/c1-11(16)10-19-14(17)8-9-15(18)20-12(2)13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3/b9-8-.
What are the key properties of 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate?
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate has a molecular weight of 278.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 67579061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).