4-methylpentyl 6-(diheptylamino)-6-oxohexanoate

C26H51NO3 — CID 91713242

IUPAC4-methylpentyl 6-(diheptylamino)-6-oxohexanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C26H51NO3/c1-5-7-9-11-15-21-27(22-16-12-10-8-6-2)25(28)19-13-14-20-26(29)30-23-17-18-24(3)4/h24H,5-23H2,1-4H3
InChIKeyXEJQXSQVUIQFBS-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.30
Rot. Bonds21

About 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate

4-methylpentyl 6-(diheptylamino)-6-oxohexanoate (PubChem CID 91713242) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate.

Molecular Properties

Compound Name4-methylpentyl 6-(diheptylamino)-6-oxohexanoate
PubChem CID91713242
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name4-methylpentyl 6-(diheptylamino)-6-oxohexanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C26H51NO3/c1-5-7-9-11-15-21-27(22-16-12-10-8-6-2)25(28)19-13-14-20-26(29)30-23-17-18-24(3)4/h24H,5-23H2,1-4H3
InChIKeyXEJQXSQVUIQFBS-UHFFFAOYSA-N
XLogP7.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate?
The IUPAC name of 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate (CID 91713242) is 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate.
What is the SMILES notation for 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate?
The canonical SMILES for 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate is CCCCCCCN(CCCCCCC)C(=O)CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate?
The InChIKey is XEJQXSQVUIQFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-5-7-9-11-15-21-27(22-16-12-10-8-6-2)25(28)19-13-14-20-26(29)30-23-17-18-24(3)4/h24H,5-23H2,1-4H3.
What are the key properties of 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate?
4-methylpentyl 6-(diheptylamino)-6-oxohexanoate has a molecular weight of 425.70 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 6-(diheptylamino)-6-oxohexanoate is sourced from PubChem (CID 91713242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).