(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid

C15H18O4 — CID 59881579

IUPAC(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1c(C)c(C)c(C)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C15H18O4/c1-8-9(2)11(4)15(19-12(5)16)13(10(8)3)6-7-14(17)18/h6-7H,1-5H3,(H,17,18)/b7-6+
InChIKeyARJOIOZPSIQCIT-VOTSOKGWSA-N
MW262.31 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid

(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid (PubChem CID 59881579) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
PubChem CID59881579
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1c(C)c(C)c(C)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C15H18O4/c1-8-9(2)11(4)15(19-12(5)16)13(10(8)3)6-7-14(17)18/h6-7H,1-5H3,(H,17,18)/b7-6+
InChIKeyARJOIOZPSIQCIT-VOTSOKGWSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid (CID 59881579) is (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid is CC(=O)Oc1c(C)c(C)c(C)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
The InChIKey is ARJOIOZPSIQCIT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-9(2)11(4)15(19-12(5)16)13(10(8)3)6-7-14(17)18/h6-7H,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid?
(E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 59881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).