(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid

C16H22O3 — CID 82302729

IUPAC(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
SMILESCOc1cc(C)c(/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-10-7-14(19-6)13(16(3,4)5)9-12(10)11(2)8-15(17)18/h7-9H,1-6H3,(H,17,18)/b11-8+
InChIKeyGTHQXSJVDHZLEO-DHZHZOJOSA-N
MW262.35 g/mol
LogP3.79
Rot. Bonds3

About (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid

(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid (PubChem CID 82302729) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
PubChem CID82302729
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
SMILESCOc1cc(C)c(/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-10-7-14(19-6)13(16(3,4)5)9-12(10)11(2)8-15(17)18/h7-9H,1-6H3,(H,17,18)/b11-8+
InChIKeyGTHQXSJVDHZLEO-DHZHZOJOSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid 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

(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
1-[4-(5-tert-butyl-4-methoxy-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761833
1-(5-tert-butyl-2,4-dimethoxyphenyl)ethanone
CID 23035413
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-methoxypropan-1-one
CID 82053745
N-(2-acetamidoethyl)-5-tert-butyl-4-methoxy-2-methylbenzamide
CID 110761838
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-(ethylamino)ethanone
CID 94978957
5-tert-butyl-2-hydroxy-4-methoxybenzoic acid
CID 151019473
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
CID 83959400
2-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-hydroxyacetic acid
CID 82481489
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-piperidin-1-ylethanone
CID 82053751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid (CID 82302729) is (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid is COc1cc(C)c(/C(C)=C/C(=O)O)cc1C(C)(C)C.
What is the InChIKey of (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid?
The InChIKey is GTHQXSJVDHZLEO-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-7-14(19-6)13(16(3,4)5)9-12(10)11(2)8-15(17)18/h7-9H,1-6H3,(H,17,18)/b11-8+.
What are the key properties of (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid?
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 82302729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).