(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid

C15H20O3 — CID 82049439

IUPAC(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H20O3/c1-10(8-14(16)17)11-6-7-13(18-5)12(9-11)15(2,3)4/h6-9H,1-5H3,(H,16,17)/b10-8+
InChIKeyOVEZVXKVMFICQR-CSKARUKUSA-N
MW248.32 g/mol
LogP3.48
Rot. Bonds3

About (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid

(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid (PubChem CID 82049439) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
PubChem CID82049439
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H20O3/c1-10(8-14(16)17)11-6-7-13(18-5)12(9-11)15(2,3)4/h6-9H,1-5H3,(H,16,17)/b10-8+
InChIKeyOVEZVXKVMFICQR-CSKARUKUSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.48
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

(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
CID 19429706
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
(3-tert-butyl-4-methoxyphenyl)-(2-fluorophenyl)methanone
CID 82073359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid (CID 82049439) is (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid is COc1ccc(/C(C)=C/C(=O)O)cc1C(C)(C)C.
What is the InChIKey of (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid?
The InChIKey is OVEZVXKVMFICQR-CSKARUKUSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(8-14(16)17)11-6-7-13(18-5)12(9-11)15(2,3)4/h6-9H,1-5H3,(H,16,17)/b10-8+.
What are the key properties of (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid?
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 82049439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).