cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate

C14H12O4 — CID 118054583

IUPACcyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccccc1)C1=CC=CCC1
InChIInChI=1S/C14H12O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-5,7-9H,6,10H2
InChIKeyXMSBSOZKAWWCRT-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.58
Rot. Bonds2

About cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate

cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate (PubChem CID 118054583) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
PubChem CID118054583
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namecyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
SMILESO=C(OOC(=O)c1ccccc1)C1=CC=CCC1
InChIInChI=1S/C14H12O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-5,7-9H,6,10H2
InChIKeyXMSBSOZKAWWCRT-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
[(Z)-1-cyclohexa-1,3-dien-1-yl-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl] benzoate
CID 18532432
cyclohexyl benzenecarboperoxoate
CID 154097275
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
cyclohexa-1,3-dien-1-yl benzoate;propyl formate
CID 174942996
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate?
The IUPAC name of cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate (CID 118054583) is cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate.
What is the SMILES notation for cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate?
The canonical SMILES for cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate is O=C(OOC(=O)c1ccccc1)C1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate?
The InChIKey is XMSBSOZKAWWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-5,7-9H,6,10H2.
What are the key properties of cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate?
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate has a molecular weight of 244.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate is sourced from PubChem (CID 118054583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).