hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate

C21H39NO4 — CID 91693850

IUPAChexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C21H39NO4/c1-7-8-9-10-13-25-20(23)17(5)22(6)21(24)26-19-14-16(4)11-12-18(19)15(2)3/h15-19H,7-14H2,1-6H3
InChIKeyRQSSIDYAYGIOFB-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.03
Rot. Bonds9

About hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate

hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate (PubChem CID 91693850) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namehexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
PubChem CID91693850
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namehexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C21H39NO4/c1-7-8-9-10-13-25-20(23)17(5)22(6)21(24)26-19-14-16(4)11-12-18(19)15(2)3/h15-19H,7-14H2,1-6H3
InChIKeyRQSSIDYAYGIOFB-UHFFFAOYSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.03
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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Related Compounds

heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693851
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 91698475
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
CID 129206915

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The IUPAC name of hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate (CID 91693850) is hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate.
What is the SMILES notation for hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The canonical SMILES for hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate is CCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The InChIKey is RQSSIDYAYGIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-7-8-9-10-13-25-20(23)17(5)22(6)21(24)26-19-14-16(4)11-12-18(19)15(2)3/h15-19H,7-14H2,1-6H3.
What are the key properties of hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate has a molecular weight of 369.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91693850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).