3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid

C19H26O4 — CID 142845118

IUPAC3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid
SMILESCCOc1ccc(CC(C)(O/C(C)=C/C=C(C)C)C(=O)O)cc1
InChIInChI=1S/C19H26O4/c1-6-22-17-11-9-16(10-12-17)13-19(5,18(20)21)23-15(4)8-7-14(2)3/h7-12H,6,13H2,1-5H3,(H,20,21)/b15-8+
InChIKeyJUFPZQGZBAKOFK-OVCLIPMQSA-N
MW318.41 g/mol
LogP4.36
Rot. Bonds8

About 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid

3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid (PubChem CID 142845118) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid
PubChem CID142845118
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid
SMILESCCOc1ccc(CC(C)(O/C(C)=C/C=C(C)C)C(=O)O)cc1
InChIInChI=1S/C19H26O4/c1-6-22-17-11-9-16(10-12-17)13-19(5,18(20)21)23-15(4)8-7-14(2)3/h7-12H,6,13H2,1-5H3,(H,20,21)/b15-8+
InChIKeyJUFPZQGZBAKOFK-OVCLIPMQSA-N
XLogP4.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-3-(4-ethoxyphenyl)-2-methylpropanoic acid
CID 84752439
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
[3-acetyloxy-2,3-bis(4-ethoxyphenyl)butan-2-yl] acetate
CID 139891574
2-(4-ethoxyphenyl)propan-2-yl acetate
CID 129179659
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261354
1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
CID 142249658
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 82086838

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid (CID 142845118) is 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid is CCOc1ccc(CC(C)(O/C(C)=C/C=C(C)C)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid?
The InChIKey is JUFPZQGZBAKOFK-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-22-17-11-9-16(10-12-17)13-19(5,18(20)21)23-15(4)8-7-14(2)3/h7-12H,6,13H2,1-5H3,(H,20,21)/b15-8+.
What are the key properties of 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid?
3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]oxypropanoic acid is sourced from PubChem (CID 142845118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).