(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid

C12H12O5 — CID 170872967

IUPAC(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H12O5/c1-8(12(15)16)6-9-2-4-10(5-3-9)17-7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b8-6+
InChIKeyQWALKDIXLQZMPE-SOFGYWHQSA-N
MW236.22 g/mol
LogP1.64
Rot. Bonds5

About (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid (PubChem CID 170872967) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
PubChem CID170872967
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H12O5/c1-8(12(15)16)6-9-2-4-10(5-3-9)17-7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b8-6+
InChIKeyQWALKDIXLQZMPE-SOFGYWHQSA-N
XLogP1.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-2-methyl-3-(4-propanoyloxyphenyl)prop-2-enoic acid
CID 70408331
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
CID 123813145
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid (CID 170872967) is (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is QWALKDIXLQZMPE-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(12(15)16)6-9-2-4-10(5-3-9)17-7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b8-6+.
What are the key properties of (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170872967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).