(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid

C16H20O5 — CID 151885937

IUPAC(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid
SMILESCC(O)C/C(C(=O)O)=C(\C(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H20O5/c1-10(17)9-12(14(18)19)13(15(20)21)16(2,3)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3,(H,18,19)(H,20,21)/b13-12-
InChIKeySPRZGYXIDMXFCQ-SEYXRHQNSA-N
MW292.33 g/mol
LogP2.20
Rot. Bonds6

About (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid

(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid (PubChem CID 151885937) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid
PubChem CID151885937
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid
SMILESCC(O)C/C(C(=O)O)=C(\C(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H20O5/c1-10(17)9-12(14(18)19)13(15(20)21)16(2,3)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3,(H,18,19)(H,20,21)/b13-12-
InChIKeySPRZGYXIDMXFCQ-SEYXRHQNSA-N
XLogP2.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
N-(2-amino-3-hydroxybutyl)-2-methyl-2-phenylpropanamide
CID 64539763
N-(1-aminopropan-2-yl)-2-methyl-2-phenylpropanamide
CID 63731541
4-methyl-4-phenyl-1-propan-2-yloxypentan-3-one
CID 55179591
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid (CID 151885937) is (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid is CC(O)C/C(C(=O)O)=C(\C(=O)O)C(C)(C)c1ccccc1.
What is the InChIKey of (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid?
The InChIKey is SPRZGYXIDMXFCQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(17)9-12(14(18)19)13(15(20)21)16(2,3)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3,(H,18,19)(H,20,21)/b13-12-.
What are the key properties of (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid?
(E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid has a molecular weight of 292.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxypropyl)-3-(2-phenylpropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 151885937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).