(3S)-3-hydroperoxy-3-methylnonadecan-1-ol

C20H42O3 — CID 11163338

IUPAC(3S)-3-hydroperoxy-3-methylnonadecan-1-ol
SMILESCCCCCCCCCCCCCCCC[C@@](C)(CCO)OO
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2,23-22)18-19-21/h21-22H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyCSBYJHFVKSODQJ-FQEVSTJZSA-N
MW330.55 g/mol
LogP6.49
Rot. Bonds18

About (3S)-3-hydroperoxy-3-methylnonadecan-1-ol

(3S)-3-hydroperoxy-3-methylnonadecan-1-ol (PubChem CID 11163338) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is (3S)-3-hydroperoxy-3-methylnonadecan-1-ol.

Molecular Properties

Compound Name(3S)-3-hydroperoxy-3-methylnonadecan-1-ol
PubChem CID11163338
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name(3S)-3-hydroperoxy-3-methylnonadecan-1-ol
SMILESCCCCCCCCCCCCCCCC[C@@](C)(CCO)OO
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2,23-22)18-19-21/h21-22H,3-19H2,1-2H3/t20-/m0/s1
InChIKeyCSBYJHFVKSODQJ-FQEVSTJZSA-N
XLogP6.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 56.49
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

2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
2-hydroperoxy-2-methylpropane;nonane
CID 19855271
3,3-dioctadecylpentane-1,5-diol
CID 59698466
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dimethyloctan-1-ol
CID 18704344
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
6-methyl-6-pentylundecane-1,11-diol
CID 87660447
7,7-dimethyldocosan-1-ol
CID 150860437
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
4-methyl-4-octyldodecan-1-ol
CID 87375187
3-(1-amino-2-methylnonan-2-yl)oxypropan-1-ol
CID 103377362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroperoxy-3-methylnonadecan-1-ol?
The IUPAC name of (3S)-3-hydroperoxy-3-methylnonadecan-1-ol (CID 11163338) is (3S)-3-hydroperoxy-3-methylnonadecan-1-ol.
What is the SMILES notation for (3S)-3-hydroperoxy-3-methylnonadecan-1-ol?
The canonical SMILES for (3S)-3-hydroperoxy-3-methylnonadecan-1-ol is CCCCCCCCCCCCCCCC[C@@](C)(CCO)OO.
What is the InChIKey of (3S)-3-hydroperoxy-3-methylnonadecan-1-ol?
The InChIKey is CSBYJHFVKSODQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2,23-22)18-19-21/h21-22H,3-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroperoxy-3-methylnonadecan-1-ol?
(3S)-3-hydroperoxy-3-methylnonadecan-1-ol has a molecular weight of 330.55 g/mol, XLogP of 6.49, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroperoxy-3-methylnonadecan-1-ol is sourced from PubChem (CID 11163338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).