4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid

C16H22O3 — CID 77100441

IUPAC4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18)
InChIKeyVMWXRUQUFYPTIY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.78
Rot. Bonds5

About 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid

4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid (PubChem CID 77100441) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
PubChem CID77100441
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18)
InChIKeyVMWXRUQUFYPTIY-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.78
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
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463
4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 77102039
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
CID 77100563
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
CID 77100511
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid (CID 77100441) is 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid is CCC(=CCOc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is VMWXRUQUFYPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-12(15(17)18)10-11-19-14-8-6-13(7-9-14)16(2,3)4/h6-10H,5,11H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid?
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).