4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate

C26H51NO3 — CID 91698747

IUPAC4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C26H51NO3/c1-7-11-15-23(9-3)20-27(21-24(10-4)16-12-8-2)25(28)17-18-26(29)30-19-13-14-22(5)6/h22-24H,7-21H2,1-6H3
InChIKeyXYJMATUDZJMKSA-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.01
Rot. Bonds19

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

4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (PubChem CID 91698747) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
PubChem CID91698747
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C26H51NO3/c1-7-11-15-23(9-3)20-27(21-24(10-4)16-12-8-2)25(28)17-18-26(29)30-19-13-14-22(5)6/h22-24H,7-21H2,1-6H3
InChIKeyXYJMATUDZJMKSA-UHFFFAOYSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.01
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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Related Compounds

Isonipecotic acid, N-(3-methylbutyryl)-, pentyl ester
CID 91732553
Isonipecotic acid, N-(3-methylbutyryl)-, isohexyl ester
CID 91734424
Isonipecotic acid, N-(3-methylbutyryl)-, hexyl ester
CID 91734428
Isonipecotic acid, N-(octanoyl)-, isohexyl ester
CID 91734596
Isonipecotic acid, N-(3-methylbutyryl)-, heptyl ester
CID 91736092
Isonipecotic acid, N-(3-methylbutyryl)-, octyl ester
CID 91737640
Isonipecotic acid, N-(3-methylbutyryl)-, nonyl ester
CID 91738851
Isonipecotic acid, N-(3-methylbutyryl)-, decyl ester
CID 91739989
Isonipecotic acid, N-(3-methylbutyryl)-, undecyl ester
CID 91740798
Isonipecotic acid, N-(3-methylbutyryl)-, dodecyl ester
CID 91741435
Isonipecotic acid, N-(3-methylbutyryl)-, tridecyl ester
CID 91741985
Isonipecotic acid, N-(3-methylbutyryl)-, tetradecyl ester
CID 91742590

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The IUPAC name of 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (CID 91698747) is 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The canonical SMILES for 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The InChIKey is XYJMATUDZJMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-7-11-15-23(9-3)20-27(21-24(10-4)16-12-8-2)25(28)17-18-26(29)30-19-13-14-22(5)6/h22-24H,7-21H2,1-6H3.
What are the key properties of 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate has a molecular weight of 425.70 g/mol, XLogP of 7.01, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91698747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).