(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid

C13H14O4 — CID 10444014

IUPAC(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid
SMILESC=CCOc1cc(/C=C(\C)C(=O)O)ccc1O
InChIInChI=1S/C13H14O4/c1-3-6-17-12-8-10(4-5-11(12)14)7-9(2)13(15)16/h3-5,7-8,14H,1,6H2,2H3,(H,15,16)/b9-7+
InChIKeyBGGJWYJLOFRLTA-VQHVLOKHSA-N
MW234.25 g/mol
LogP2.44
Rot. Bonds5

About (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 10444014) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID10444014
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid
SMILESC=CCOc1cc(/C=C(\C)C(=O)O)ccc1O
InChIInChI=1S/C13H14O4/c1-3-6-17-12-8-10(4-5-11(12)14)7-9(2)13(15)16/h3-5,7-8,14H,1,6H2,2H3,(H,15,16)/b9-7+
InChIKeyBGGJWYJLOFRLTA-VQHVLOKHSA-N
XLogP2.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10467872
ethyl (E)-3-(3-hydroxy-4-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10084052
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141454006
2-acetamido-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768018
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
CID 174907200
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid (CID 10444014) is (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid is C=CCOc1cc(/C=C(\C)C(=O)O)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is BGGJWYJLOFRLTA-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-6-17-12-8-10(4-5-11(12)14)7-9(2)13(15)16/h3-5,7-8,14H,1,6H2,2H3,(H,15,16)/b9-7+.
What are the key properties of (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 10444014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).