4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate

C11H19ClO4 — CID 20811190

IUPAC4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOOCCCCl
InChIInChI=1S/C11H19ClO4/c1-10(2)11(13)14-7-3-4-8-15-16-9-5-6-12/h1,3-9H2,2H3
InChIKeyDDYRAZKQSFJFJJ-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.46
Rot. Bonds10

About 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate

4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate (PubChem CID 20811190) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
PubChem CID20811190
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Name4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOOCCCCl
InChIInChI=1S/C11H19ClO4/c1-10(2)11(13)14-7-3-4-8-15-16-9-5-6-12/h1,3-9H2,2H3
InChIKeyDDYRAZKQSFJFJJ-UHFFFAOYSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 86748899
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
3-chloropropyl 2-oxopropanoate
CID 55302945
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
CID 174985776
CID 174985776

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate (CID 20811190) is 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOOCCCCl.
What is the InChIKey of 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate?
The InChIKey is DDYRAZKQSFJFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-10(2)11(13)14-7-3-4-8-15-16-9-5-6-12/h1,3-9H2,2H3.
What are the key properties of 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate?
4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate has a molecular weight of 250.72 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 20811190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).