(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C16H19NO3 — CID 135304491

IUPAC(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIInChI=1S/C16H19NO3/c1-11(2)4-7-14-10-13(6-9-16(19)20)5-8-15(14)17-12(3)18/h4-6,8-10H,7H2,1-3H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyVHIRBAOXWDEDNS-RMKNXTFCSA-N
MW273.33 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304491) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304491
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIInChI=1S/C16H19NO3/c1-11(2)4-7-14-10-13(6-9-16(19)20)5-8-15(14)17-12(3)18/h4-6,8-10H,7H2,1-3H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyVHIRBAOXWDEDNS-RMKNXTFCSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304491) is (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(=O)Nc1ccc(/C=C/C(=O)O)cc1CC=C(C)C.
What is the InChIKey of (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is VHIRBAOXWDEDNS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)4-7-14-10-13(6-9-16(19)20)5-8-15(14)17-12(3)18/h4-6,8-10H,7H2,1-3H3,(H,17,18)(H,19,20)/b9-6+.
What are the key properties of (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).