(2S)-2-octadecanoyloxy-3-phenylpropanoic acid

C27H44O4 — CID 98548395

IUPAC(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-25(27(29)30)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyLMWLCVFSYZGFDM-VWLOTQADSA-N
MW432.65 g/mol
LogP7.49
Rot. Bonds20

About (2S)-2-octadecanoyloxy-3-phenylpropanoic acid

(2S)-2-octadecanoyloxy-3-phenylpropanoic acid (PubChem CID 98548395) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2S)-2-octadecanoyloxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
PubChem CID98548395
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-25(27(29)30)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyLMWLCVFSYZGFDM-VWLOTQADSA-N
XLogP7.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.49
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

(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
2-pentacosanoyloxybutanoic acid
CID 138267114
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
methyl 6-benzylundecanoate
CID 58960739
benzhydryl hexacosanoate
CID 23119643
[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
CID 172859946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-octadecanoyloxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-octadecanoyloxy-3-phenylpropanoic acid (CID 98548395) is (2S)-2-octadecanoyloxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-octadecanoyloxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-octadecanoyloxy-3-phenylpropanoic acid is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-octadecanoyloxy-3-phenylpropanoic acid?
The InChIKey is LMWLCVFSYZGFDM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-25(27(29)30)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-octadecanoyloxy-3-phenylpropanoic acid?
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid has a molecular weight of 432.65 g/mol, XLogP of 7.49, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-octadecanoyloxy-3-phenylpropanoic acid is sourced from PubChem (CID 98548395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).