2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate

C14H22O6 — CID 21053372

IUPAC2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate
SMILESC=C(C)COOCCOC(=O)C1CCCCC1OC=O
InChIInChI=1S/C14H22O6/c1-11(2)9-20-19-8-7-17-14(16)12-5-3-4-6-13(12)18-10-15/h10,12-13H,1,3-9H2,2H3
InChIKeyDPMWAJHYSDWOMX-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.79
Rot. Bonds9

About 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate

2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate (PubChem CID 21053372) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate
PubChem CID21053372
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate
SMILESC=C(C)COOCCOC(=O)C1CCCCC1OC=O
InChIInChI=1S/C14H22O6/c1-11(2)9-20-19-8-7-17-14(16)12-5-3-4-6-13(12)18-10-15/h10,12-13H,1,3-9H2,2H3
InChIKeyDPMWAJHYSDWOMX-UHFFFAOYSA-N
XLogP1.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
CID 167364137
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
2-[2-(2-methylprop-2-enoyloxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
CID 175477136
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 160929213
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate (CID 21053372) is 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate is C=C(C)COOCCOC(=O)C1CCCCC1OC=O.
What is the InChIKey of 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate?
The InChIKey is DPMWAJHYSDWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-11(2)9-20-19-8-7-17-14(16)12-5-3-4-6-13(12)18-10-15/h10,12-13H,1,3-9H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate?
2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 21053372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).