pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate

C15H29NO4 — CID 91726104

IUPACpentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC
InChIInChI=1S/C15H29NO4/c1-6-8-9-10-20-14(17)13(11-12(3)4)16(5)15(18)19-7-2/h12-13H,6-11H2,1-5H3
InChIKeyFXSMZWUYBOKLNT-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.22
Rot. Bonds9

About pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate

pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate (PubChem CID 91726104) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namepentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate
PubChem CID91726104
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namepentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC
InChIInChI=1S/C15H29NO4/c1-6-8-9-10-20-14(17)13(11-12(3)4)16(5)15(18)19-7-2/h12-13H,6-11H2,1-5H3
InChIKeyFXSMZWUYBOKLNT-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.22
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 pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate?
The IUPAC name of pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate (CID 91726104) is pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate.
What is the SMILES notation for pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate?
The canonical SMILES for pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate is CCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC.
What is the InChIKey of pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate?
The InChIKey is FXSMZWUYBOKLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-6-8-9-10-20-14(17)13(11-12(3)4)16(5)15(18)19-7-2/h12-13H,6-11H2,1-5H3.
What are the key properties of pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate?
pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate has a molecular weight of 287.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[ethoxycarbonyl(methyl)amino]-4-methylpentanoate is sourced from PubChem (CID 91726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).