[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate

C20H26O3 — CID 145191994

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate
SMILESC=C/C=C(\C=C)COC(=O)C(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26O3/c1-6-8-15(7-2)14-23-19(22)18(21)13-16-9-11-17(12-10-16)20(3,4)5/h6-12,18,21H,1-2,13-14H2,3-5H3/b15-8+
InChIKeyVDTQUEBFPXTZLQ-OVCLIPMQSA-N
MW314.43 g/mol
LogP3.73
Rot. Bonds7

About [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate

[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate (PubChem CID 145191994) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate
PubChem CID145191994
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate
SMILESC=C/C=C(\C=C)COC(=O)C(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26O3/c1-6-8-15(7-2)14-23-19(22)18(21)13-16-9-11-17(12-10-16)20(3,4)5/h6-12,18,21H,1-2,13-14H2,3-5H3/b15-8+
InChIKeyVDTQUEBFPXTZLQ-OVCLIPMQSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
[1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
CID 145192114
prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
CID 102042910
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 145346365
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
(2S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-tert-butylphenyl)but-3-en-2-ol
CID 12027942
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate (CID 145191994) is [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate is C=C/C=C(\C=C)COC(=O)C(O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate?
The InChIKey is VDTQUEBFPXTZLQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H26O3/c1-6-8-15(7-2)14-23-19(22)18(21)13-16-9-11-17(12-10-16)20(3,4)5/h6-12,18,21H,1-2,13-14H2,3-5H3/b15-8+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate has a molecular weight of 314.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate is sourced from PubChem (CID 145191994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).