1-[4-(hydroxymethyl)phenyl]henicosan-2-one

C28H48O2 — CID 156644119

IUPAC1-[4-(hydroxymethyl)phenyl]henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)24-26-20-22-27(25-29)23-21-26/h20-23,29H,2-19,24-25H2,1H3
InChIKeyWAMFBZMKFGYRNI-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.33
Rot. Bonds21

About 1-[4-(hydroxymethyl)phenyl]henicosan-2-one

1-[4-(hydroxymethyl)phenyl]henicosan-2-one (PubChem CID 156644119) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]henicosan-2-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]henicosan-2-one
PubChem CID156644119
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name1-[4-(hydroxymethyl)phenyl]henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)24-26-20-22-27(25-29)23-21-26/h20-23,29H,2-19,24-25H2,1H3
InChIKeyWAMFBZMKFGYRNI-UHFFFAOYSA-N
XLogP8.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.33
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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Related Compounds

2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-phenylheptadecan-2-one
CID 12920609
hydroxy-oxo-[2-[4-(2-oxopentadecyl)phenyl]ethyl]phosphanium
CID 157484241
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-pyridin-3-yldecan-2-one
CID 62621024
7-amino-1-(4-hydroxyphenyl)heptan-2-one
CID 116550069
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
1-(4-chlorophenyl)-8-hydroxyoctan-2-one
CID 57297680
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]henicosan-2-one?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]henicosan-2-one (CID 156644119) is 1-[4-(hydroxymethyl)phenyl]henicosan-2-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]henicosan-2-one?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]henicosan-2-one is CCCCCCCCCCCCCCCCCCCC(=O)Cc1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]henicosan-2-one?
The InChIKey is WAMFBZMKFGYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)24-26-20-22-27(25-29)23-21-26/h20-23,29H,2-19,24-25H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]henicosan-2-one?
1-[4-(hydroxymethyl)phenyl]henicosan-2-one has a molecular weight of 416.69 g/mol, XLogP of 8.33, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]henicosan-2-one is sourced from PubChem (CID 156644119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).