2-tert-butylperoxypropan-2-yl prop-2-enoate

C10H18O4 — CID 87625880

IUPAC2-tert-butylperoxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)OOC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7-8(11)12-10(5,6)14-13-9(2,3)4/h7H,1H2,2-6H3
InChIKeyJRMYYHVMTCPGDD-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.20
Rot. Bonds4

About 2-tert-butylperoxypropan-2-yl prop-2-enoate

2-tert-butylperoxypropan-2-yl prop-2-enoate (PubChem CID 87625880) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-tert-butylperoxypropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-tert-butylperoxypropan-2-yl prop-2-enoate
PubChem CID87625880
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-tert-butylperoxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)OOC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7-8(11)12-10(5,6)14-13-9(2,3)4/h7H,1H2,2-6H3
InChIKeyJRMYYHVMTCPGDD-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxypropan-2-yl prop-2-enoate?
The IUPAC name of 2-tert-butylperoxypropan-2-yl prop-2-enoate (CID 87625880) is 2-tert-butylperoxypropan-2-yl prop-2-enoate.
What is the SMILES notation for 2-tert-butylperoxypropan-2-yl prop-2-enoate?
The canonical SMILES for 2-tert-butylperoxypropan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxypropan-2-yl prop-2-enoate?
The InChIKey is JRMYYHVMTCPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-8(11)12-10(5,6)14-13-9(2,3)4/h7H,1H2,2-6H3.
What are the key properties of 2-tert-butylperoxypropan-2-yl prop-2-enoate?
2-tert-butylperoxypropan-2-yl prop-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxypropan-2-yl prop-2-enoate is sourced from PubChem (CID 87625880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).