1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

C17H28O5 — CID 91695813

IUPAC1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C17H28O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h13-15H,2-12H2,1H3
InChIKeyWEXOBQVQMZSOEI-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.86
Rot. Bonds7

About 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91695813) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
PubChem CID91695813
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C17H28O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h13-15H,2-12H2,1H3
InChIKeyWEXOBQVQMZSOEI-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.86
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

1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622
1,2-Cyclohexanedicarboxylic acid, diisopropyl ester
CID 14849275
[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
1,2-Cyclohexanedicarboxylic acid, 2-methylpent-3-yl nonyl ester
CID 91722039
1,2-Cyclohexanedicarboxylic acid, nonyl 4-octyl ester
CID 91722358
cis-dibutyl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849278
trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 14849279
1,2-Cyclohexanedicarboxylic acid, diheptyl ester
CID 20552020

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (CID 91695813) is 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is CCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1.
What is the InChIKey of 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is WEXOBQVQMZSOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-2-3-10-21-16(18)14-8-4-5-9-15(14)17(19)22-12-13-7-6-11-20-13/h13-15H,2-12H2,1H3.
What are the key properties of 1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
1-O-butyl 2-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.86, 7 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-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91695813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).