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

C15H26O5 — CID 91721696

IUPAC1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C15H26O5/c1-3-4-9-19-14(16)12-7-5-6-8-13(12)15(17)20-11-10-18-2/h12-13H,3-11H2,1-2H3
InChIKeyYBGKJTGAWJQJFM-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.33
Rot. Bonds8

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

1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91721696) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
PubChem CID91721696
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)OCCOC
InChIInChI=1S/C15H26O5/c1-3-4-9-19-14(16)12-7-5-6-8-13(12)15(17)20-11-10-18-2/h12-13H,3-11H2,1-2H3
InChIKeyYBGKJTGAWJQJFM-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate (CID 91721696) is 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate is CCCCOC(=O)C1CCCCC1C(=O)OCCOC.
What is the InChIKey of 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YBGKJTGAWJQJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-4-9-19-14(16)12-7-5-6-8-13(12)15(17)20-11-10-18-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate?
1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).