4-methylpentyl 3-(octanoylamino)propanoate

C17H33NO3 — CID 91714436

IUPAC4-methylpentyl 3-(octanoylamino)propanoate
SMILESCCCCCCCC(=O)NCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-11-16(19)18-13-12-17(20)21-14-9-10-15(2)3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyCYWVKFMYODXMJX-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.83
Rot. Bonds13

About 4-methylpentyl 3-(octanoylamino)propanoate

4-methylpentyl 3-(octanoylamino)propanoate (PubChem CID 91714436) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-methylpentyl 3-(octanoylamino)propanoate.

Molecular Properties

Compound Name4-methylpentyl 3-(octanoylamino)propanoate
PubChem CID91714436
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name4-methylpentyl 3-(octanoylamino)propanoate
SMILESCCCCCCCC(=O)NCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-11-16(19)18-13-12-17(20)21-14-9-10-15(2)3/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyCYWVKFMYODXMJX-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 3-(octanoylamino)propanoate?
The IUPAC name of 4-methylpentyl 3-(octanoylamino)propanoate (CID 91714436) is 4-methylpentyl 3-(octanoylamino)propanoate.
What is the SMILES notation for 4-methylpentyl 3-(octanoylamino)propanoate?
The canonical SMILES for 4-methylpentyl 3-(octanoylamino)propanoate is CCCCCCCC(=O)NCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 3-(octanoylamino)propanoate?
The InChIKey is CYWVKFMYODXMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-7-8-11-16(19)18-13-12-17(20)21-14-9-10-15(2)3/h15H,4-14H2,1-3H3,(H,18,19).
What are the key properties of 4-methylpentyl 3-(octanoylamino)propanoate?
4-methylpentyl 3-(octanoylamino)propanoate has a molecular weight of 299.46 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-(octanoylamino)propanoate is sourced from PubChem (CID 91714436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).