2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid

C15H20O3 — CID 77100385

IUPAC2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-4-12(15(16)17)9-10-18-14-7-5-13(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,16,17)
InChIKeyKLKGSBSWHHHHIE-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.61
Rot. Bonds6

About 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid

2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid (PubChem CID 77100385) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
PubChem CID77100385
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-4-12(15(16)17)9-10-18-14-7-5-13(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,16,17)
InChIKeyKLKGSBSWHHHHIE-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.61
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-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
2-ethyl-4-(4-formylphenoxy)but-2-enoic acid
CID 77101910
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
CID 77100563
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
CID 77100511
acetyl 2-(4-propan-2-ylphenoxy)acetate
CID 87594252
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257200

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid (CID 77100385) is 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid is CCC(=CCOc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid?
The InChIKey is KLKGSBSWHHHHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-12(15(16)17)9-10-18-14-7-5-13(6-8-14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid?
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77100385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).