3-hydroxy-1-phenylicosan-1-one

C26H44O2 — CID 131751977

IUPAC3-hydroxy-1-phenylicosan-1-one
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3
InChIKeyHMNUIWPZZDBRSS-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.88
Rot. Bonds19

About 3-hydroxy-1-phenylicosan-1-one

3-hydroxy-1-phenylicosan-1-one (PubChem CID 131751977) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-hydroxy-1-phenylicosan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-phenylicosan-1-one
PubChem CID131751977
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-hydroxy-1-phenylicosan-1-one
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1
InChIInChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3
InChIKeyHMNUIWPZZDBRSS-UHFFFAOYSA-N
XLogP7.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenylicosan-1-one?
The IUPAC name of 3-hydroxy-1-phenylicosan-1-one (CID 131751977) is 3-hydroxy-1-phenylicosan-1-one.
What is the SMILES notation for 3-hydroxy-1-phenylicosan-1-one?
The canonical SMILES for 3-hydroxy-1-phenylicosan-1-one is CCCCCCCCCCCCCCCCCC(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-phenylicosan-1-one?
The InChIKey is HMNUIWPZZDBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3.
What are the key properties of 3-hydroxy-1-phenylicosan-1-one?
3-hydroxy-1-phenylicosan-1-one has a molecular weight of 388.64 g/mol, XLogP of 7.88, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenylicosan-1-one is sourced from PubChem (CID 131751977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).