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

C15H18O5 — CID 54472095

IUPAC4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
SMILESCC(O)COC(=O)C=CC(=O)OCCc1ccccc1
InChIInChI=1S/C15H18O5/c1-12(16)11-20-15(18)8-7-14(17)19-10-9-13-5-3-2-4-6-13/h2-8,12,16H,9-11H2,1H3
InChIKeyXJBHDBGZSKZSPA-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.25
Rot. Bonds7

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

4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate (PubChem CID 54472095) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
PubChem CID54472095
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
SMILESCC(O)COC(=O)C=CC(=O)OCCc1ccccc1
InChIInChI=1S/C15H18O5/c1-12(16)11-20-15(18)8-7-14(17)19-10-9-13-5-3-2-4-6-13/h2-8,12,16H,9-11H2,1H3
InChIKeyXJBHDBGZSKZSPA-UHFFFAOYSA-N
XLogP1.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylethyl (E)-but-2-enoate
CID 5354304
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
2-hydroxypropyl 2-(2-phenylethoxy)ethyl carbonate
CID 130220835
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
CID 150583072
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate?
The IUPAC name of 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate (CID 54472095) is 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate.
What is the SMILES notation for 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate?
The canonical SMILES for 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate is CC(O)COC(=O)C=CC(=O)OCCc1ccccc1.
What is the InChIKey of 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate?
The InChIKey is XJBHDBGZSKZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-12(16)11-20-15(18)8-7-14(17)19-10-9-13-5-3-2-4-6-13/h2-8,12,16H,9-11H2,1H3.
What are the key properties of 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate?
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate has a molecular weight of 278.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate is sourced from PubChem (CID 54472095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).