pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate

C26H44O3 — CID 141414093

IUPACpentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26(28)23(4)24-19-21(2)25(27)22(3)20-24/h19-20,23,27H,5-18H2,1-4H3
InChIKeyHSUJGPILGDECBB-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.75
Rot. Bonds16

About pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate

pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 141414093) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namepentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID141414093
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namepentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C26H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26(28)23(4)24-19-21(2)25(27)22(3)20-24/h19-20,23,27H,5-18H2,1-4H3
InChIKeyHSUJGPILGDECBB-UHFFFAOYSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate 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

heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
pentyl (2S)-2-phenylpropanoate
CID 70845237
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 141414093) is pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate is CCCCCCCCCCCCCCCOC(=O)C(C)c1cc(C)c(O)c(C)c1.
What is the InChIKey of pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is HSUJGPILGDECBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26(28)23(4)24-19-21(2)25(27)22(3)20-24/h19-20,23,27H,5-18H2,1-4H3.
What are the key properties of pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate?
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 404.64 g/mol, XLogP of 7.75, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 141414093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).