hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

C17H33NO4 — CID 91729747

IUPAChexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C17H33NO4/c1-6-8-9-10-12-21-16(19)15(13-14(3)4)18(5)17(20)22-11-7-2/h14-15H,6-13H2,1-5H3
InChIKeyMFVZOWQZANPUIO-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.00
Rot. Bonds11

About hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (PubChem CID 91729747) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namehexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
PubChem CID91729747
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namehexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C17H33NO4/c1-6-8-9-10-12-21-16(19)15(13-14(3)4)18(5)17(20)22-11-7-2/h14-15H,6-13H2,1-5H3
InChIKeyMFVZOWQZANPUIO-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.00
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 hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The IUPAC name of hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (CID 91729747) is hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.
What is the SMILES notation for hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The canonical SMILES for hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is CCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC.
What is the InChIKey of hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The InChIKey is MFVZOWQZANPUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-6-8-9-10-12-21-16(19)15(13-14(3)4)18(5)17(20)22-11-7-2/h14-15H,6-13H2,1-5H3.
What are the key properties of hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate has a molecular weight of 315.45 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91729747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).