2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate

C16H28O7 — CID 88614029

IUPAC2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate
SMILESCCCCOOC(C)=C(C(=O)OC(C)(C)OC(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O7/c1-8-9-10-20-23-11(2)12(15(3,4)5)13(17)21-16(6,7)22-14(18)19/h8-10H2,1-7H3,(H,18,19)
InChIKeyZRIZXTBDOHTMPR-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.03
Rot. Bonds8

About 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate

2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate (PubChem CID 88614029) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate.

Molecular Properties

Compound Name2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate
PubChem CID88614029
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate
SMILESCCCCOOC(C)=C(C(=O)OC(C)(C)OC(=O)O)C(C)(C)C
InChIInChI=1S/C16H28O7/c1-8-9-10-20-23-11(2)12(15(3,4)5)13(17)21-16(6,7)22-14(18)19/h8-10H2,1-7H3,(H,18,19)
InChIKeyZRIZXTBDOHTMPR-UHFFFAOYSA-N
XLogP4.03
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3-pentylperoxybut-2-enedioic acid
CID 173144601
2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate
CID 174813575
2-nonylperoxy-2-oxoacetic acid
CID 175494267
1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
tert-butyl hydrogen carbonate;octane
CID 174792423
dibutyl butanediperoxoate
CID 154146674
1-butylperoxybutane;hydrogen peroxide
CID 162033267
3-butylperoxy-3-oxopropanoic acid
CID 87528892
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
calcium;butyl hydrogen carbonate;hydride
CID 173385932
acetic acid;dibutyl oxalate
CID 175057200

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate?
The IUPAC name of 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate (CID 88614029) is 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate.
What is the SMILES notation for 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate?
The canonical SMILES for 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate is CCCCOOC(C)=C(C(=O)OC(C)(C)OC(=O)O)C(C)(C)C.
What is the InChIKey of 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate?
The InChIKey is ZRIZXTBDOHTMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-8-9-10-20-23-11(2)12(15(3,4)5)13(17)21-16(6,7)22-14(18)19/h8-10H2,1-7H3,(H,18,19).
What are the key properties of 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate?
2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate has a molecular weight of 332.39 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxypropan-2-yl 2-tert-butyl-3-butylperoxybut-2-enoate is sourced from PubChem (CID 88614029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).