(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate

C31H54O3 — CID 175014468

IUPAC(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
SMILESCC(C(=O)OCCCC(O)CCCCCCCCCCCCCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H54O3/c1-27(28-21-16-15-17-22-28)30(33)34-26-20-24-29(32)23-18-13-11-9-7-5-6-8-10-12-14-19-25-31(2,3)4/h15-17,21-22,27,29,32H,5-14,18-20,23-26H2,1-4H3
InChIKeyBZVXJPWGAMTNEQ-UHFFFAOYSA-N
MW474.77 g/mol
LogP8.98
Rot. Bonds20

About (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate

(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate (PubChem CID 175014468) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
PubChem CID175014468
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
SMILESCC(C(=O)OCCCC(O)CCCCCCCCCCCCCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H54O3/c1-27(28-21-16-15-17-22-28)30(33)34-26-20-24-29(32)23-18-13-11-9-7-5-6-8-10-12-14-19-25-31(2,3)4/h15-17,21-22,27,29,32H,5-14,18-20,23-26H2,1-4H3
InChIKeyBZVXJPWGAMTNEQ-UHFFFAOYSA-N
XLogP8.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
propyl (2R)-2-phenylpropanoate
CID 14926551
8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
CID 155905328
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
2,14-diphenylpentadecan-8-ol
CID 71175182
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-cyanoethyl 2-phenylpropanoate
CID 172839466
10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
(3-tert-butyl-6-hydroxy-2,2,8-trimethylnonan-3-yl) 2-phenylpropanoate
CID 175260381
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate?
The IUPAC name of (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate (CID 175014468) is (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate.
What is the SMILES notation for (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate?
The canonical SMILES for (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate is CC(C(=O)OCCCC(O)CCCCCCCCCCCCCCC(C)(C)C)c1ccccc1.
What is the InChIKey of (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate?
The InChIKey is BZVXJPWGAMTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-27(28-21-16-15-17-22-28)30(33)34-26-20-24-29(32)23-18-13-11-9-7-5-6-8-10-12-14-19-25-31(2,3)4/h15-17,21-22,27,29,32H,5-14,18-20,23-26H2,1-4H3.
What are the key properties of (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate?
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate has a molecular weight of 474.77 g/mol, XLogP of 8.98, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate is sourced from PubChem (CID 175014468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).