(E)-3-(4-butoxyphenyl)prop-2-enoic acid

C13H16O3 — CID 5285558

IUPAC(E)-3-(4-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b9-6+
InChIKeyAAHNIBROSVVFRO-RMKNXTFCSA-N
MW220.27 g/mol
LogP2.96
Rot. Bonds6

About (E)-3-(4-butoxyphenyl)prop-2-enoic acid

(E)-3-(4-butoxyphenyl)prop-2-enoic acid (PubChem CID 5285558) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)prop-2-enoic acid
PubChem CID5285558
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-3-(4-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b9-6+
InChIKeyAAHNIBROSVVFRO-RMKNXTFCSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-butoxyphenyl)prop-2-enoic acid (CID 5285558) is (E)-3-(4-butoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-butoxyphenyl)prop-2-enoic acid is CCCCOc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)prop-2-enoic acid?
The InChIKey is AAHNIBROSVVFRO-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-3-(4-butoxyphenyl)prop-2-enoic acid?
(E)-3-(4-butoxyphenyl)prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 5285558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).