4-methylpentyl 2-[hexanoyl(methyl)amino]acetate

C15H29NO3 — CID 91692127

IUPAC4-methylpentyl 2-[hexanoyl(methyl)amino]acetate
SMILESCCCCCC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-10-14(17)16(4)12-15(18)19-11-8-9-13(2)3/h13H,5-12H2,1-4H3
InChIKeyURYRQKSNOHEUEQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.00
Rot. Bonds10

About 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate

4-methylpentyl 2-[hexanoyl(methyl)amino]acetate (PubChem CID 91692127) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[hexanoyl(methyl)amino]acetate
PubChem CID91692127
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name4-methylpentyl 2-[hexanoyl(methyl)amino]acetate
SMILESCCCCCC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-10-14(17)16(4)12-15(18)19-11-8-9-13(2)3/h13H,5-12H2,1-4H3
InChIKeyURYRQKSNOHEUEQ-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate (CID 91692127) is 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate is CCCCCC(=O)N(C)CC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate?
The InChIKey is URYRQKSNOHEUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-6-7-10-14(17)16(4)12-15(18)19-11-8-9-13(2)3/h13H,5-12H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate?
4-methylpentyl 2-[hexanoyl(methyl)amino]acetate has a molecular weight of 271.40 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[hexanoyl(methyl)amino]acetate is sourced from PubChem (CID 91692127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).