2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid

C15H20O3 — CID 82296347

IUPAC2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(C(=O)O)=C(C)C)cc1C(C)C
InChIInChI=1S/C15H20O3/c1-9(2)12-8-11(6-7-13(12)18-5)14(10(3)4)15(16)17/h6-9H,1-5H3,(H,16,17)
InChIKeyBKKQAUSHZQVXAV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.70
Rot. Bonds4

About 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid

2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid (PubChem CID 82296347) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
PubChem CID82296347
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(C(=O)O)=C(C)C)cc1C(C)C
InChIInChI=1S/C15H20O3/c1-9(2)12-8-11(6-7-13(12)18-5)14(10(3)4)15(16)17/h6-9H,1-5H3,(H,16,17)
InChIKeyBKKQAUSHZQVXAV-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
1-[4-(4-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110761401
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
CID 117331895
(1-aminocyclopropyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 116924282
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid?
The IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid (CID 82296347) is 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid?
The canonical SMILES for 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid is COc1ccc(C(C(=O)O)=C(C)C)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid?
The InChIKey is BKKQAUSHZQVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)12-8-11(6-7-13(12)18-5)14(10(3)4)15(16)17/h6-9H,1-5H3,(H,16,17).
What are the key properties of 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid?
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 82296347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).