2-methyl-4-(1-phenylethoxy)but-2-enoic acid

C13H16O3 — CID 77074877

IUPAC2-methyl-4-(1-phenylethoxy)but-2-enoic acid
SMILESCC(=CCOC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-10(13(14)15)8-9-16-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,14,15)
InChIKeyCBEVZCLEJIBLRK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.80
Rot. Bonds5

About 2-methyl-4-(1-phenylethoxy)but-2-enoic acid

2-methyl-4-(1-phenylethoxy)but-2-enoic acid (PubChem CID 77074877) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-4-(1-phenylethoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-phenylethoxy)but-2-enoic acid
PubChem CID77074877
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methyl-4-(1-phenylethoxy)but-2-enoic acid
SMILESCC(=CCOC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-10(13(14)15)8-9-16-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,14,15)
InChIKeyCBEVZCLEJIBLRK-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.80
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

6-(1-phenylethoxy)hexan-2-one
CID 62030605
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
CID 69434874
1-(2-bromoethoxy)ethylbenzene
CID 24688557
(E)-2,5-dimethyl-6-phenylhex-2-enoic acid
CID 67879013
1-(chloromethoxy)ethylbenzene
CID 13140582
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793
1-phenyl-2-(1-phenylethoxy)ethanol
CID 57324442
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
methyl (2S)-2-amino-3-(1-phenylethoxy)propanoate
CID 67177747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-phenylethoxy)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(1-phenylethoxy)but-2-enoic acid (CID 77074877) is 2-methyl-4-(1-phenylethoxy)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(1-phenylethoxy)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(1-phenylethoxy)but-2-enoic acid is CC(=CCOC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1-phenylethoxy)but-2-enoic acid?
The InChIKey is CBEVZCLEJIBLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(13(14)15)8-9-16-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(1-phenylethoxy)but-2-enoic acid?
2-methyl-4-(1-phenylethoxy)but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-phenylethoxy)but-2-enoic acid is sourced from PubChem (CID 77074877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).