hex-1-ynyl 2-methyloctadecaneperoxoate

C25H46O3 — CID 174609308

IUPAChex-1-ynyl 2-methyloctadecaneperoxoate
SMILESCCCCC#COOC(=O)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O3/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24(3)25(26)28-27-23-21-9-7-5-2/h24H,4-20,22H2,1-3H3
InChIKeyJCXJETBSAIZWSF-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.12
Rot. Bonds19

About hex-1-ynyl 2-methyloctadecaneperoxoate

hex-1-ynyl 2-methyloctadecaneperoxoate (PubChem CID 174609308) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is hex-1-ynyl 2-methyloctadecaneperoxoate.

Molecular Properties

Compound Namehex-1-ynyl 2-methyloctadecaneperoxoate
PubChem CID174609308
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Namehex-1-ynyl 2-methyloctadecaneperoxoate
SMILESCCCCC#COOC(=O)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O3/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24(3)25(26)28-27-23-21-9-7-5-2/h24H,4-20,22H2,1-3H3
InChIKeyJCXJETBSAIZWSF-UHFFFAOYSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.12
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
chloromethyl 2-methylhexadecaneperoxoate
CID 175547452
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
acetic acid;ethyl 2-methyldecanoate
CID 175237590
nitroso 2-methyldecanoate
CID 174579613
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361

Frequently Asked Questions

What is the IUPAC name of hex-1-ynyl 2-methyloctadecaneperoxoate?
The IUPAC name of hex-1-ynyl 2-methyloctadecaneperoxoate (CID 174609308) is hex-1-ynyl 2-methyloctadecaneperoxoate.
What is the SMILES notation for hex-1-ynyl 2-methyloctadecaneperoxoate?
The canonical SMILES for hex-1-ynyl 2-methyloctadecaneperoxoate is CCCCC#COOC(=O)C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hex-1-ynyl 2-methyloctadecaneperoxoate?
The InChIKey is JCXJETBSAIZWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24(3)25(26)28-27-23-21-9-7-5-2/h24H,4-20,22H2,1-3H3.
What are the key properties of hex-1-ynyl 2-methyloctadecaneperoxoate?
hex-1-ynyl 2-methyloctadecaneperoxoate has a molecular weight of 394.64 g/mol, XLogP of 8.12, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynyl 2-methyloctadecaneperoxoate is sourced from PubChem (CID 174609308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).