4-methoxy-3-methyl-2-phenylbut-2-enoic acid

C12H14O3 — CID 150910542

IUPAC4-methoxy-3-methyl-2-phenylbut-2-enoic acid
SMILESCOCC(C)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-15-2)11(12(13)14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyLBWXCDOOMVLLLL-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds4

About 4-methoxy-3-methyl-2-phenylbut-2-enoic acid

4-methoxy-3-methyl-2-phenylbut-2-enoic acid (PubChem CID 150910542) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-phenylbut-2-enoic acid
PubChem CID150910542
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-methoxy-3-methyl-2-phenylbut-2-enoic acid
SMILESCOCC(C)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-15-2)11(12(13)14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyLBWXCDOOMVLLLL-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.19
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

3-methyl-2-phenylhex-2-enedioic acid
CID 158534590
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-phenylbut-2-enoic acid?
The IUPAC name of 4-methoxy-3-methyl-2-phenylbut-2-enoic acid (CID 150910542) is 4-methoxy-3-methyl-2-phenylbut-2-enoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-2-phenylbut-2-enoic acid?
The canonical SMILES for 4-methoxy-3-methyl-2-phenylbut-2-enoic acid is COCC(C)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 4-methoxy-3-methyl-2-phenylbut-2-enoic acid?
The InChIKey is LBWXCDOOMVLLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-15-2)11(12(13)14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 4-methoxy-3-methyl-2-phenylbut-2-enoic acid?
4-methoxy-3-methyl-2-phenylbut-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-phenylbut-2-enoic acid is sourced from PubChem (CID 150910542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).