2-prop-2-enyloctadecaneperoxoic acid

C21H40O3 — CID 87139819

IUPAC2-prop-2-enyloctadecaneperoxoic acid
SMILESC=CCC(CCCCCCCCCCCCCCCC)C(=O)OO
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)24-23/h4,20,23H,2-3,5-19H2,1H3
InChIKeyLZOUKDAEHIFKLC-UHFFFAOYSA-N
MW340.55 g/mol
LogP7.07
Rot. Bonds18

About 2-prop-2-enyloctadecaneperoxoic acid

2-prop-2-enyloctadecaneperoxoic acid (PubChem CID 87139819) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-prop-2-enyloctadecaneperoxoic acid.

Molecular Properties

Compound Name2-prop-2-enyloctadecaneperoxoic acid
PubChem CID87139819
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name2-prop-2-enyloctadecaneperoxoic acid
SMILESC=CCC(CCCCCCCCCCCCCCCC)C(=O)OO
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)24-23/h4,20,23H,2-3,5-19H2,1H3
InChIKeyLZOUKDAEHIFKLC-UHFFFAOYSA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyloctadecanoic acid
CID 54468209
2-propyldodecaneperoxoic acid
CID 23173793
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
2-octylbutanediperoxoic acid
CID 15919706
ethenyl 2-octyldecanoate
CID 88608702
1-(4-methoxyphenyl)-2-prop-2-enyloctan-1-one
CID 102429180
butoxy 2-prop-2-enylhexaneperoxoate
CID 174804590
ethyl 2-but-3-enylheptanoate
CID 141221895
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyloctadecaneperoxoic acid?
The IUPAC name of 2-prop-2-enyloctadecaneperoxoic acid (CID 87139819) is 2-prop-2-enyloctadecaneperoxoic acid.
What is the SMILES notation for 2-prop-2-enyloctadecaneperoxoic acid?
The canonical SMILES for 2-prop-2-enyloctadecaneperoxoic acid is C=CCC(CCCCCCCCCCCCCCCC)C(=O)OO.
What is the InChIKey of 2-prop-2-enyloctadecaneperoxoic acid?
The InChIKey is LZOUKDAEHIFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)24-23/h4,20,23H,2-3,5-19H2,1H3.
What are the key properties of 2-prop-2-enyloctadecaneperoxoic acid?
2-prop-2-enyloctadecaneperoxoic acid has a molecular weight of 340.55 g/mol, XLogP of 7.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyloctadecaneperoxoic acid is sourced from PubChem (CID 87139819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).