nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate

C25H47NO4 — CID 91696177

IUPACnonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
SMILESCCCCCCCCCOC(=O)C(CCC)NC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-17-29-24(27)22(14-7-2)26-25(28)30-23-18-20(5)15-16-21(23)19(3)4/h19-23H,6-18H2,1-5H3,(H,26,28)
InChIKeyZHGXEWQTKQAGTP-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.64
Rot. Bonds14

About nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate

nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate (PubChem CID 91696177) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namenonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
PubChem CID91696177
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namenonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
SMILESCCCCCCCCCOC(=O)C(CCC)NC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-17-29-24(27)22(14-7-2)26-25(28)30-23-18-20(5)15-16-21(23)19(3)4/h19-23H,6-18H2,1-5H3,(H,26,28)
InChIKeyZHGXEWQTKQAGTP-UHFFFAOYSA-N
XLogP6.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
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
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 91698475
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate?
The IUPAC name of nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate (CID 91696177) is nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate.
What is the SMILES notation for nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate?
The canonical SMILES for nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate is CCCCCCCCCOC(=O)C(CCC)NC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate?
The InChIKey is ZHGXEWQTKQAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-6-8-9-10-11-12-13-17-29-24(27)22(14-7-2)26-25(28)30-23-18-20(5)15-16-21(23)19(3)4/h19-23H,6-18H2,1-5H3,(H,26,28).
What are the key properties of nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate?
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate has a molecular weight of 425.65 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 91696177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).