2-(2-oxoethyl)-2-phenyltetradecanoic acid

C22H34O3 — CID 175108825

IUPAC2-(2-oxoethyl)-2-phenyltetradecanoic acid
SMILESCCCCCCCCCCCCC(CC=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-14-17-22(18-19-23,21(24)25)20-15-12-11-13-16-20/h11-13,15-16,19H,2-10,14,17-18H2,1H3,(H,24,25)
InChIKeyUBVBKEQEIRIVND-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.91
Rot. Bonds15

About 2-(2-oxoethyl)-2-phenyltetradecanoic acid

2-(2-oxoethyl)-2-phenyltetradecanoic acid (PubChem CID 175108825) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-(2-oxoethyl)-2-phenyltetradecanoic acid.

Molecular Properties

Compound Name2-(2-oxoethyl)-2-phenyltetradecanoic acid
PubChem CID175108825
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-(2-oxoethyl)-2-phenyltetradecanoic acid
SMILESCCCCCCCCCCCCC(CC=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-14-17-22(18-19-23,21(24)25)20-15-12-11-13-16-20/h11-13,15-16,19H,2-10,14,17-18H2,1H3,(H,24,25)
InChIKeyUBVBKEQEIRIVND-UHFFFAOYSA-N
XLogP5.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-ethyl-2-phenyldecanedioic acid
CID 159619008
2-butyl-2-phenylpentanedioic acid
CID 67892428
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoethyl)-2-phenyltetradecanoic acid?
The IUPAC name of 2-(2-oxoethyl)-2-phenyltetradecanoic acid (CID 175108825) is 2-(2-oxoethyl)-2-phenyltetradecanoic acid.
What is the SMILES notation for 2-(2-oxoethyl)-2-phenyltetradecanoic acid?
The canonical SMILES for 2-(2-oxoethyl)-2-phenyltetradecanoic acid is CCCCCCCCCCCCC(CC=O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-oxoethyl)-2-phenyltetradecanoic acid?
The InChIKey is UBVBKEQEIRIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-14-17-22(18-19-23,21(24)25)20-15-12-11-13-16-20/h11-13,15-16,19H,2-10,14,17-18H2,1H3,(H,24,25).
What are the key properties of 2-(2-oxoethyl)-2-phenyltetradecanoic acid?
2-(2-oxoethyl)-2-phenyltetradecanoic acid has a molecular weight of 346.51 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethyl)-2-phenyltetradecanoic acid is sourced from PubChem (CID 175108825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).