2-methyl-4-(4-propylphenoxy)but-2-enoic acid

C14H18O3 — CID 77076248

IUPAC2-methyl-4-(4-propylphenoxy)but-2-enoic acid
SMILESCCCc1ccc(OCC=C(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-3-4-12-5-7-13(8-6-12)17-10-9-11(2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyHMICFBGQBBTMQZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.05
Rot. Bonds6

About 2-methyl-4-(4-propylphenoxy)but-2-enoic acid

2-methyl-4-(4-propylphenoxy)but-2-enoic acid (PubChem CID 77076248) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methyl-4-(4-propylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-propylphenoxy)but-2-enoic acid
PubChem CID77076248
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methyl-4-(4-propylphenoxy)but-2-enoic acid
SMILESCCCc1ccc(OCC=C(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-3-4-12-5-7-13(8-6-12)17-10-9-11(2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyHMICFBGQBBTMQZ-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.05
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

4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
methyl (E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-enoate
CID 102283618
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
1-(4-propylphenoxy)pentan-2-one
CID 62549961
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
methyl 2-(4-propylphenoxy)acetate
CID 19911850
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
CID 170988374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propylphenoxy)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(4-propylphenoxy)but-2-enoic acid (CID 77076248) is 2-methyl-4-(4-propylphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(4-propylphenoxy)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(4-propylphenoxy)but-2-enoic acid is CCCc1ccc(OCC=C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-(4-propylphenoxy)but-2-enoic acid?
The InChIKey is HMICFBGQBBTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-12-5-7-13(8-6-12)17-10-9-11(2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-(4-propylphenoxy)but-2-enoic acid?
2-methyl-4-(4-propylphenoxy)but-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77076248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).