4-hydroperoxy-4-methylicosan-2-ol

C21H44O3 — CID 73016128

IUPAC4-hydroperoxy-4-methylicosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CC(C)O)OO
InChIInChI=1S/C21H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3,24-23)19-20(2)22/h20,22-23H,4-19H2,1-3H3
InChIKeyZPEOGWBYVOAEBN-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.88
Rot. Bonds18

About 4-hydroperoxy-4-methylicosan-2-ol

4-hydroperoxy-4-methylicosan-2-ol (PubChem CID 73016128) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 4-hydroperoxy-4-methylicosan-2-ol.

Molecular Properties

Compound Name4-hydroperoxy-4-methylicosan-2-ol
PubChem CID73016128
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name4-hydroperoxy-4-methylicosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CC(C)O)OO
InChIInChI=1S/C21H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3,24-23)19-20(2)22/h20,22-23H,4-19H2,1-3H3
InChIKeyZPEOGWBYVOAEBN-UHFFFAOYSA-N
XLogP6.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 3018525
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3-Methylcyclopentadecan-1-ol
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1,6-Octanediol, 3,7-dimethyl-
CID 103732
2,2,12,12-Tetramethyltridecane-1,7,13-triol
CID 10446840
2-Octadecyl-1,3-propanediol
CID 219456
2-Pentylnonane-1,3-diol
CID 251330
2-Butyloctane-1,3-diol
CID 296372
3-Decylpentane-1,3,5-triol
CID 44370498
4,10-Dimethyltridecan-7-ol
CID 10633137
4-Methyltetradecan-7-ol
CID 10728075
(2S,3S,7S)-3,7-Dimethylpentadecan-2-ol
CID 11010601

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methylicosan-2-ol?
The IUPAC name of 4-hydroperoxy-4-methylicosan-2-ol (CID 73016128) is 4-hydroperoxy-4-methylicosan-2-ol.
What is the SMILES notation for 4-hydroperoxy-4-methylicosan-2-ol?
The canonical SMILES for 4-hydroperoxy-4-methylicosan-2-ol is CCCCCCCCCCCCCCCCC(C)(CC(C)O)OO.
What is the InChIKey of 4-hydroperoxy-4-methylicosan-2-ol?
The InChIKey is ZPEOGWBYVOAEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(3,24-23)19-20(2)22/h20,22-23H,4-19H2,1-3H3.
What are the key properties of 4-hydroperoxy-4-methylicosan-2-ol?
4-hydroperoxy-4-methylicosan-2-ol has a molecular weight of 344.58 g/mol, XLogP of 6.88, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methylicosan-2-ol is sourced from PubChem (CID 73016128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).