propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate

C14H14O6 — CID 18506015

IUPACpropan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
SMILESC=CC(=O)OOC(=O)c1ccccc1C(=O)OC(C)C
InChIInChI=1S/C14H14O6/c1-4-12(15)19-20-14(17)11-8-6-5-7-10(11)13(16)18-9(2)3/h4-9H,1H2,2-3H3
InChIKeyKDPJEIOKSPTCCR-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.05
Rot. Bonds4

About propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate

propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate (PubChem CID 18506015) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
PubChem CID18506015
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namepropan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
SMILESC=CC(=O)OOC(=O)c1ccccc1C(=O)OC(C)C
InChIInChI=1S/C14H14O6/c1-4-12(15)19-20-14(17)11-8-6-5-7-10(11)13(16)18-9(2)3/h4-9H,1H2,2-3H3
InChIKeyKDPJEIOKSPTCCR-UHFFFAOYSA-N
XLogP2.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate?
The IUPAC name of propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate (CID 18506015) is propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate.
What is the SMILES notation for propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate?
The canonical SMILES for propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate is C=CC(=O)OOC(=O)c1ccccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate?
The InChIKey is KDPJEIOKSPTCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-4-12(15)19-20-14(17)11-8-6-5-7-10(11)13(16)18-9(2)3/h4-9H,1H2,2-3H3.
What are the key properties of propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate?
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate has a molecular weight of 278.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate is sourced from PubChem (CID 18506015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).