2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate

C17H30O4 — CID 66984277

IUPAC2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-8-11-20-16(18)14-9-6-7-10-15(14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3
InChIKeyOLYHQZVEXBYJFM-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.73
Rot. Bonds8

About 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (PubChem CID 66984277) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
PubChem CID66984277
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C17H30O4/c1-4-5-8-11-20-16(18)14-9-6-7-10-15(14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3
InChIKeyOLYHQZVEXBYJFM-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (CID 66984277) is 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The InChIKey is OLYHQZVEXBYJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-8-11-20-16(18)14-9-6-7-10-15(14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66984277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).