(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid

C14H18O3 — CID 107663461

IUPAC(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
SMILESCCC(C)c1ccc(OC/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-3-11(2)12-6-8-13(9-7-12)17-10-4-5-14(15)16/h4-9,11H,3,10H2,1-2H3,(H,15,16)/b5-4+
InChIKeyQAJXFYMYOWLVGF-SNAWJCMRSA-N
MW234.30 g/mol
LogP3.22
Rot. Bonds6

About (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid

(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid (PubChem CID 107663461) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
PubChem CID107663461
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
SMILESCCC(C)c1ccc(OC/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-3-11(2)12-6-8-13(9-7-12)17-10-4-5-14(15)16/h4-9,11H,3,10H2,1-2H3,(H,15,16)/b5-4+
InChIKeyQAJXFYMYOWLVGF-SNAWJCMRSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.22
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

1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
CID 116865789
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
2-acetamido-3-(4-butan-2-ylphenoxy)propanoic acid
CID 107663499
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid (CID 107663461) is (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid is CCC(C)c1ccc(OC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid?
The InChIKey is QAJXFYMYOWLVGF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-11(2)12-6-8-13(9-7-12)17-10-4-5-14(15)16/h4-9,11H,3,10H2,1-2H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid?
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid is sourced from PubChem (CID 107663461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).