(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid

C13H14O5 — CID 170873188

IUPAC(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C)C(=O)O)c1OC(C)=O
InChIInChI=1S/C13H14O5/c1-8(13(15)16)7-10-5-4-6-11(17-3)12(10)18-9(2)14/h4-7H,1-3H3,(H,15,16)/b8-7+
InChIKeyOQIVEESPKRFEQN-BQYQJAHWSA-N
MW250.25 g/mol
LogP2.11
Rot. Bonds4

About (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873188) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873188
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cccc(/C=C(\C)C(=O)O)c1OC(C)=O
InChIInChI=1S/C13H14O5/c1-8(13(15)16)7-10-5-4-6-11(17-3)12(10)18-9(2)14/h4-7H,1-3H3,(H,15,16)/b8-7+
InChIKeyOQIVEESPKRFEQN-BQYQJAHWSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid (CID 170873188) is (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid is COc1cccc(/C=C(\C)C(=O)O)c1OC(C)=O.
What is the InChIKey of (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is OQIVEESPKRFEQN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(13(15)16)7-10-5-4-6-11(17-3)12(10)18-9(2)14/h4-7H,1-3H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).