3-hydroxy-1-phenylhenicosan-1-one

C27H46O2 — CID 131751846

IUPAC3-hydroxy-1-phenylhenicosan-1-one
SMILESCCCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3
InChIKeyUTLRNQJMWYPIEJ-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.27
Rot. Bonds20

About 3-hydroxy-1-phenylhenicosan-1-one

3-hydroxy-1-phenylhenicosan-1-one (PubChem CID 131751846) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-hydroxy-1-phenylhenicosan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-phenylhenicosan-1-one
PubChem CID131751846
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name3-hydroxy-1-phenylhenicosan-1-one
SMILESCCCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3
InChIKeyUTLRNQJMWYPIEJ-UHFFFAOYSA-N
XLogP8.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-1-phenylhenicosan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenylhenicosan-1-one?
The IUPAC name of 3-hydroxy-1-phenylhenicosan-1-one (CID 131751846) is 3-hydroxy-1-phenylhenicosan-1-one.
What is the SMILES notation for 3-hydroxy-1-phenylhenicosan-1-one?
The canonical SMILES for 3-hydroxy-1-phenylhenicosan-1-one is CCCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-phenylhenicosan-1-one?
The InChIKey is UTLRNQJMWYPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3.
What are the key properties of 3-hydroxy-1-phenylhenicosan-1-one?
3-hydroxy-1-phenylhenicosan-1-one has a molecular weight of 402.66 g/mol, XLogP of 8.27, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenylhenicosan-1-one is sourced from PubChem (CID 131751846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).