chloromethyl 2-methylhexadecaneperoxoate

C18H35ClO3 — CID 175547452

IUPACchloromethyl 2-methylhexadecaneperoxoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)OOCCl
InChIInChI=1S/C18H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)22-21-16-19/h17H,3-16H2,1-2H3
InChIKeyQCHOCMWYGNNUMB-UHFFFAOYSA-N
MW334.93 g/mol
LogP6.38
Rot. Bonds16

About chloromethyl 2-methylhexadecaneperoxoate

chloromethyl 2-methylhexadecaneperoxoate (PubChem CID 175547452) has the molecular formula C18H35ClO3 and a molecular weight of 334.93 g/mol. Its IUPAC name is chloromethyl 2-methylhexadecaneperoxoate.

Molecular Properties

Compound Namechloromethyl 2-methylhexadecaneperoxoate
PubChem CID175547452
Molecular FormulaC18H35ClO3
Molecular Weight334.93 g/mol
Exact Mass334.23
IUPAC Namechloromethyl 2-methylhexadecaneperoxoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)OOCCl
InChIInChI=1S/C18H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)22-21-16-19/h17H,3-16H2,1-2H3
InChIKeyQCHOCMWYGNNUMB-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241
acetic acid;ethyl 2-methyldecanoate
CID 175237590
hex-1-ynyl 2-methyloctadecaneperoxoate
CID 174609308
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-methylhexadecaneperoxoate?
The IUPAC name of chloromethyl 2-methylhexadecaneperoxoate (CID 175547452) is chloromethyl 2-methylhexadecaneperoxoate.
What is the SMILES notation for chloromethyl 2-methylhexadecaneperoxoate?
The canonical SMILES for chloromethyl 2-methylhexadecaneperoxoate is CCCCCCCCCCCCCCC(C)C(=O)OOCCl.
What is the InChIKey of chloromethyl 2-methylhexadecaneperoxoate?
The InChIKey is QCHOCMWYGNNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18(20)22-21-16-19/h17H,3-16H2,1-2H3.
What are the key properties of chloromethyl 2-methylhexadecaneperoxoate?
chloromethyl 2-methylhexadecaneperoxoate has a molecular weight of 334.93 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-methylhexadecaneperoxoate is sourced from PubChem (CID 175547452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).