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

C18H30O5 — CID 91695823

IUPAC2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H30O5/c1-2-3-6-11-22-17(19)15-9-4-5-10-16(15)18(20)23-13-14-8-7-12-21-14/h14-16H,2-13H2,1H3
InChIKeyOVGAWYBUXLBPPX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.25
Rot. Bonds8

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

2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (PubChem CID 91695823) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
PubChem CID91695823
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H30O5/c1-2-3-6-11-22-17(19)15-9-4-5-10-16(15)18(20)23-13-14-8-7-12-21-14/h14-16H,2-13H2,1H3
InChIKeyOVGAWYBUXLBPPX-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.25
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 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (CID 91695823) is 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCC1CCCO1.
What is the InChIKey of 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The InChIKey is OVGAWYBUXLBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-6-11-22-17(19)15-9-4-5-10-16(15)18(20)23-13-14-8-7-12-21-14/h14-16H,2-13H2,1H3.
What are the key properties of 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate has a molecular weight of 326.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(oxolan-2-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91695823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).