(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid

C21H32O4 — CID 91206405

IUPAC(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
SMILESCCCCCCCC[C@H](CCC(=O)O)OC(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(15-16-20(22)23)25-21(24)17(2)18-12-9-8-10-13-18/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyZYHSXEJBRDSUPL-IEBWSBKVSA-N
MW348.48 g/mol
LogP5.32
Rot. Bonds13

About (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid

(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid (PubChem CID 91206405) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid.

Molecular Properties

Compound Name(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
PubChem CID91206405
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
SMILESCCCCCCCC[C@H](CCC(=O)O)OC(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(15-16-20(22)23)25-21(24)17(2)18-12-9-8-10-13-18/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyZYHSXEJBRDSUPL-IEBWSBKVSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
1-phenylethyl 2-methyloctanoate
CID 121241177
1-phenylethyl 2-butyloctanoate
CID 129279140
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
CID 150364577
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961
4-phenyldodecanoic acid
CID 67722235
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
4-tetracosanoyloxyicosanoic acid
CID 133051659
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
pentyl (2S)-2-phenylpropanoate
CID 70845237
4-hexadecanoyloxyheptadecanoic acid
CID 133048871

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid?
The IUPAC name of (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid (CID 91206405) is (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid.
What is the SMILES notation for (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid?
The canonical SMILES for (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid is CCCCCCCC[C@H](CCC(=O)O)OC(=O)[C@H](C)c1ccccc1.
What is the InChIKey of (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid?
The InChIKey is ZYHSXEJBRDSUPL-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(15-16-20(22)23)25-21(24)17(2)18-12-9-8-10-13-18/h8-10,12-13,17,19H,3-7,11,14-16H2,1-2H3,(H,22,23)/t17-,19-/m1/s1.
What are the key properties of (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid?
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid is sourced from PubChem (CID 91206405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).