2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate

C13H22O5 — CID 147126734

IUPAC2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
SMILESCCOCCOC(=O)C1CCCCC1C(=O)OC
InChIInChI=1S/C13H22O5/c1-3-17-8-9-18-13(15)11-7-5-4-6-10(11)12(14)16-2/h10-11H,3-9H2,1-2H3
InChIKeyBPKUAXPBUPHYAY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.55
Rot. Bonds6

About 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate

2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate (PubChem CID 147126734) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
PubChem CID147126734
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
SMILESCCOCCOC(=O)C1CCCCC1C(=O)OC
InChIInChI=1S/C13H22O5/c1-3-17-8-9-18-13(15)11-7-5-4-6-10(11)12(14)16-2/h10-11H,3-9H2,1-2H3
InChIKeyBPKUAXPBUPHYAY-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
2-ethoxyethyl piperidine-2-carboxylate
CID 61278011
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
1-O-[2-(dipropylamino)ethyl] 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
CID 164933306
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
CID 45081202
trans-methyl (1R,2S)-2-(2-ethoxyethylsulfamoyl)cyclopentane-1-carboxylate
CID 99794576
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate (CID 147126734) is 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate is CCOCCOC(=O)C1CCCCC1C(=O)OC.
What is the InChIKey of 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate?
The InChIKey is BPKUAXPBUPHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-8-9-18-13(15)11-7-5-4-6-10(11)12(14)16-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate?
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 147126734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).