buta-1,3-dienyl benzenecarboperoxoate

C11H10O3 — CID 174974294

IUPACbuta-1,3-dienyl benzenecarboperoxoate
SMILESC=CC=COOC(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10/h2-9H,1H2
InChIKeyRWVYBMDRXPLLHH-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.47
Rot. Bonds4

About buta-1,3-dienyl benzenecarboperoxoate

buta-1,3-dienyl benzenecarboperoxoate (PubChem CID 174974294) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is buta-1,3-dienyl benzenecarboperoxoate.

Molecular Properties

Compound Namebuta-1,3-dienyl benzenecarboperoxoate
PubChem CID174974294
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namebuta-1,3-dienyl benzenecarboperoxoate
SMILESC=CC=COOC(=O)c1ccccc1
InChIInChI=1S/C11H10O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10/h2-9H,1H2
InChIKeyRWVYBMDRXPLLHH-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
2,2-diphenylethenyl benzenecarboperoxoate
CID 87455331
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
benzoyl benzenecarboperoxoate;prop-2-en-1-amine
CID 88605356
benzoyl benzenecarboperoxoate;2-ethenylphenol
CID 174484320
ethenyl benzoate
CID 158178912
chloro benzoate;prop-2-enoic acid
CID 174644875
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
CID 69279397
CID 69279397

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl benzenecarboperoxoate?
The IUPAC name of buta-1,3-dienyl benzenecarboperoxoate (CID 174974294) is buta-1,3-dienyl benzenecarboperoxoate.
What is the SMILES notation for buta-1,3-dienyl benzenecarboperoxoate?
The canonical SMILES for buta-1,3-dienyl benzenecarboperoxoate is C=CC=COOC(=O)c1ccccc1.
What is the InChIKey of buta-1,3-dienyl benzenecarboperoxoate?
The InChIKey is RWVYBMDRXPLLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10/h2-9H,1H2.
What are the key properties of buta-1,3-dienyl benzenecarboperoxoate?
buta-1,3-dienyl benzenecarboperoxoate has a molecular weight of 190.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienyl benzenecarboperoxoate is sourced from PubChem (CID 174974294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).