Skip to content

Glycerol phenylbutyrate

C33H38O6 — CID 10482134

💊View drug profile → glycerol phenylbutyrate

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChIKeyZSDBFLMJVAGKOU-UHFFFAOYSA-N
MW530.66 g/mol
LogP6.05
Rot. Bonds17

About Glycerol phenylbutyrate

Glycerol phenylbutyrate (PubChem CID 10482134) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate.

Molecular Properties

Compound NameGlycerol phenylbutyrate
PubChem CID10482134
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
InChIInChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChIKeyZSDBFLMJVAGKOU-UHFFFAOYSA-N
XLogP6.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze Glycerol phenylbutyrate 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

3-Phenylpropionic acid, 2-phenylethyl ester
CID 520360
[(2R)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56924670
Oxiran-2-ylmethyl 3-(4-phenylphenyl)propanoate
CID 56950173
Oxiran-2-ylmethyl 4-(4-phenylphenyl)butanoate
CID 56950174
Oxiran-2-ylmethyl 2-(4-benzylphenyl)acetate
CID 56950453
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
2-(3-Phenylpropanoyloxy)ethyl 3-phenylpropanoate
CID 2414471
[3-Methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate
CID 71451761
Oxiran-2-ylmethyl 6-(4-phenylphenyl)hexanoate
CID 56924669

Frequently Asked Questions

What is the IUPAC name of Glycerol phenylbutyrate?
The IUPAC name of Glycerol phenylbutyrate (CID 10482134) is 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate.
What is the SMILES notation for Glycerol phenylbutyrate?
The canonical SMILES for Glycerol phenylbutyrate is O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1.
What is the InChIKey of Glycerol phenylbutyrate?
The InChIKey is ZSDBFLMJVAGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2.
What are the key properties of Glycerol phenylbutyrate?
Glycerol phenylbutyrate has a molecular weight of 530.66 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Glycerol phenylbutyrate is sourced from PubChem (CID 10482134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: H · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.