3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid

C14H14O4 — CID 54467707

IUPAC3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(C=C(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-9(13(15)16)7-11-3-5-12(6-4-11)8-10(2)14(17)18/h3-8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGCUAFXXEKHIDP-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 54467707) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID54467707
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(C=C(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-9(13(15)16)7-11-3-5-12(6-4-11)8-10(2)14(17)18/h3-8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyXGCUAFXXEKHIDP-UHFFFAOYSA-N
XLogP2.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
CID 70464534
3-(4-anilinophenyl)-2-methylprop-2-enoic acid
CID 54444662
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid (CID 54467707) is 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(C=C(C)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is XGCUAFXXEKHIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(13(15)16)7-11-3-5-12(6-4-11)8-10(2)14(17)18/h3-8H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid?
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 54467707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).