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

C18H35NO4 — CID 91732875

IUPAChexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C18H35NO4/c1-7-8-9-10-11-22-17(20)16(12-14(2)3)19(6)18(21)23-13-15(4)5/h14-16H,7-13H2,1-6H3
InChIKeyNCONFEOPVYGCRW-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.25
Rot. Bonds11

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

hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate (PubChem CID 91732875) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namehexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
PubChem CID91732875
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Namehexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C18H35NO4/c1-7-8-9-10-11-22-17(20)16(12-14(2)3)19(6)18(21)23-13-15(4)5/h14-16H,7-13H2,1-6H3
InChIKeyNCONFEOPVYGCRW-UHFFFAOYSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.25
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(2-methylpropoxycarbonyl)amino]pentanoate?
The IUPAC name of hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate (CID 91732875) is hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate.
What is the SMILES notation for hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
The canonical SMILES for hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate is CCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C.
What is the InChIKey of hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
The InChIKey is NCONFEOPVYGCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-7-8-9-10-11-22-17(20)16(12-14(2)3)19(6)18(21)23-13-15(4)5/h14-16H,7-13H2,1-6H3.
What are the key properties of hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
hexyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate has a molecular weight of 329.48 g/mol, XLogP of 4.25, 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(2-methylpropoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91732875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).