2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate

C17H30O4 — CID 6421326

IUPAC2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
SMILESCCCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H30O4/c1-5-6-7-10-20-16(18)17(19)21-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3
InChIKeyCZPJREBWHVTABX-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.72
Rot. Bonds6

About 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate

2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate (PubChem CID 6421326) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate.

Molecular Properties

Compound Name2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
PubChem CID6421326
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
SMILESCCCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H30O4/c1-5-6-7-10-20-16(18)17(19)21-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3
InChIKeyCZPJREBWHVTABX-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693850
heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693851
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177
trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate
CID 101241464
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 91698475
(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate?
The IUPAC name of 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate (CID 6421326) is 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate.
What is the SMILES notation for 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate?
The canonical SMILES for 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate is CCCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate?
The InChIKey is CZPJREBWHVTABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-6-7-10-20-16(18)17(19)21-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3.
What are the key properties of 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate?
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate has a molecular weight of 298.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate is sourced from PubChem (CID 6421326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).