1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate

C13H22O5 — CID 91727997

IUPAC1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C13H22O5/c1-3-17-12(14)10-6-4-5-7-11(10)13(15)18-9-8-16-2/h10-11H,3-9H2,1-2H3
InChIKeyXPMUGQKGWZTHBO-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.55
Rot. Bonds6

About 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate

1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91727997) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
PubChem CID91727997
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C13H22O5/c1-3-17-12(14)10-6-4-5-7-11(10)13(15)18-9-8-16-2/h10-11H,3-9H2,1-2H3
InChIKeyXPMUGQKGWZTHBO-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

Diisononyl hexahydrophthalate
CID 11524680
Cyclohexane-1,2-dicarboxylic acid bis(oxiranylmethyl) ester
CID 21660
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Ethyl 2-oxocyclohexylacetate
CID 91229
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate (CID 91727997) is 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate is CCOC(=O)C1CCCCC1C(=O)OCCOC.
What is the InChIKey of 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is XPMUGQKGWZTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-12(14)10-6-4-5-7-11(10)13(15)18-9-8-16-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-methoxyethyl) 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 1-O-ethyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91727997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).