6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid

C12H18O5 — CID 160859102

IUPAC6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
SMILESCCCCOC(=O)C1CCC=CC1C(=O)OO
InChIInChI=1S/C12H18O5/c1-2-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15/h5,7,9-10,15H,2-4,6,8H2,1H3
InChIKeyKQPAIGMSESGEFP-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.93
Rot. Bonds5

About 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid

6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid (PubChem CID 160859102) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid.

Molecular Properties

Compound Name6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
PubChem CID160859102
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
SMILESCCCCOC(=O)C1CCC=CC1C(=O)OO
InChIInChI=1S/C12H18O5/c1-2-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15/h5,7,9-10,15H,2-4,6,8H2,1H3
InChIKeyKQPAIGMSESGEFP-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
CID 101305804
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
bis[(E)-oct-1-enyl] cyclohex-3-ene-1,2-dicarboxylate
CID 101305832

Frequently Asked Questions

What is the IUPAC name of 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid?
The IUPAC name of 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid (CID 160859102) is 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid.
What is the SMILES notation for 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid?
The canonical SMILES for 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid is CCCCOC(=O)C1CCC=CC1C(=O)OO.
What is the InChIKey of 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid?
The InChIKey is KQPAIGMSESGEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15/h5,7,9-10,15H,2-4,6,8H2,1H3.
What are the key properties of 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid?
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid is sourced from PubChem (CID 160859102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).