4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

C28H55NO3 — CID 91717772

IUPAC4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C28H55NO3/c1-7-11-17-25(9-3)22-29(23-26(10-4)18-12-8-2)27(30)19-13-14-20-28(31)32-21-15-16-24(5)6/h24-26H,7-23H2,1-6H3
InChIKeyZZNBHSPGEWMIHI-UHFFFAOYSA-N
MW453.75 g/mol
LogP7.79
Rot. Bonds21

About 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717772) has the molecular formula C28H55NO3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Name4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717772
Molecular FormulaC28H55NO3
Molecular Weight453.75 g/mol
Exact Mass453.42
IUPAC Name4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C28H55NO3/c1-7-11-17-25(9-3)22-29(23-26(10-4)18-12-8-2)27(30)19-13-14-20-28(31)32-21-15-16-24(5)6/h24-26H,7-23H2,1-6H3
InChIKeyZZNBHSPGEWMIHI-UHFFFAOYSA-N
XLogP7.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 57.79
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 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717772) is 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is ZZNBHSPGEWMIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO3/c1-7-11-17-25(9-3)22-29(23-26(10-4)18-12-8-2)27(30)19-13-14-20-28(31)32-21-15-16-24(5)6/h24-26H,7-23H2,1-6H3.
What are the key properties of 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 453.75 g/mol, XLogP of 7.79, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).