3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid

C14H16O3 — CID 13059984

IUPAC3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid
SMILESC=C(C(=O)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H16O3/c1-9(12(15)13(16)17)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1H2,2-4H3,(H,16,17)
InChIKeyNKXAEWLEQQHMOS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid

3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid (PubChem CID 13059984) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid
PubChem CID13059984
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid
SMILESC=C(C(=O)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H16O3/c1-9(12(15)13(16)17)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1H2,2-4H3,(H,16,17)
InChIKeyNKXAEWLEQQHMOS-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[3-(4-tert-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 102332015
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
3-(4-tert-butylphenyl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918052
CID 175176965
CID 175176965
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
CID 157428380
CID 157428380
magnesium 4-tert-butylbenzoate
CID 21117899
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
alumane;carboxy 4-tert-butylbenzoate
CID 174594858

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid (CID 13059984) is 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid is C=C(C(=O)C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid?
The InChIKey is NKXAEWLEQQHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(12(15)13(16)17)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1H2,2-4H3,(H,16,17).
What are the key properties of 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid?
3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 13059984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).