2-hydroxy-3-phenylmethoxyhenicosan-4-one

C28H48O3 — CID 67839705

IUPAC2-hydroxy-3-phenylmethoxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(OCc1ccccc1)C(C)O
InChIInChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(25(2)29)31-24-26-21-18-17-19-22-26/h17-19,21-22,25,28-29H,3-16,20,23-24H2,1-2H3
InChIKeyWXFYZBLUVCQTRP-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.78
Rot. Bonds21

About 2-hydroxy-3-phenylmethoxyhenicosan-4-one

2-hydroxy-3-phenylmethoxyhenicosan-4-one (PubChem CID 67839705) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 2-hydroxy-3-phenylmethoxyhenicosan-4-one.

Molecular Properties

Compound Name2-hydroxy-3-phenylmethoxyhenicosan-4-one
PubChem CID67839705
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name2-hydroxy-3-phenylmethoxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(OCc1ccccc1)C(C)O
InChIInChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(25(2)29)31-24-26-21-18-17-19-22-26/h17-19,21-22,25,28-29H,3-16,20,23-24H2,1-2H3
InChIKeyWXFYZBLUVCQTRP-UHFFFAOYSA-N
XLogP7.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
benzyl heptadecanoate
CID 522569
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenylmethoxyhenicosan-4-one?
The IUPAC name of 2-hydroxy-3-phenylmethoxyhenicosan-4-one (CID 67839705) is 2-hydroxy-3-phenylmethoxyhenicosan-4-one.
What is the SMILES notation for 2-hydroxy-3-phenylmethoxyhenicosan-4-one?
The canonical SMILES for 2-hydroxy-3-phenylmethoxyhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)C(OCc1ccccc1)C(C)O.
What is the InChIKey of 2-hydroxy-3-phenylmethoxyhenicosan-4-one?
The InChIKey is WXFYZBLUVCQTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(25(2)29)31-24-26-21-18-17-19-22-26/h17-19,21-22,25,28-29H,3-16,20,23-24H2,1-2H3.
What are the key properties of 2-hydroxy-3-phenylmethoxyhenicosan-4-one?
2-hydroxy-3-phenylmethoxyhenicosan-4-one has a molecular weight of 432.69 g/mol, XLogP of 7.78, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenylmethoxyhenicosan-4-one is sourced from PubChem (CID 67839705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).