4-(2,4,6-trimethylphenoxy)pent-4-enoic acid

C14H18O3 — CID 143069351

IUPAC4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
SMILESC=C(CCC(=O)O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C14H18O3/c1-9-7-10(2)14(11(3)8-9)17-12(4)5-6-13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyZRHRNYASRDELAC-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.37
Rot. Bonds5

About 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid

4-(2,4,6-trimethylphenoxy)pent-4-enoic acid (PubChem CID 143069351) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid.

Molecular Properties

Compound Name4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
PubChem CID143069351
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
SMILESC=C(CCC(=O)O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C14H18O3/c1-9-7-10(2)14(11(3)8-9)17-12(4)5-6-13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyZRHRNYASRDELAC-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82053193
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82551893
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
CID 82116665
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-cyanopropanoate
CID 102373533
2-(3,5-dimethyl-2-propan-2-yloxyphenyl)acetic acid
CID 82267526
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid?
The IUPAC name of 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid (CID 143069351) is 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid.
What is the SMILES notation for 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid?
The canonical SMILES for 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid is C=C(CCC(=O)O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid?
The InChIKey is ZRHRNYASRDELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-7-10(2)14(11(3)8-9)17-12(4)5-6-13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid?
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylphenoxy)pent-4-enoic acid is sourced from PubChem (CID 143069351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).