4-methylpentyl 4-(diheptylamino)-4-oxobutanoate

C24H47NO3 — CID 91737579

IUPAC4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C24H47NO3/c1-5-7-9-11-13-19-25(20-14-12-10-8-6-2)23(26)17-18-24(27)28-21-15-16-22(3)4/h22H,5-21H2,1-4H3
InChIKeyDMKMNNFGDIAJJU-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.52
Rot. Bonds19

About 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate

4-methylpentyl 4-(diheptylamino)-4-oxobutanoate (PubChem CID 91737579) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
PubChem CID91737579
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
SMILESCCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C24H47NO3/c1-5-7-9-11-13-19-25(20-14-12-10-8-6-2)23(26)17-18-24(27)28-21-15-16-22(3)4/h22H,5-21H2,1-4H3
InChIKeyDMKMNNFGDIAJJU-UHFFFAOYSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.52
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

propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(didecylamino)-4-oxobutanoate
CID 176758965
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
CID 176758962
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
18-methylnonadecyl hexanoate
CID 141224770
14-methylpentadecyl henicosanoate
CID 57208181
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate?
The IUPAC name of 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate (CID 91737579) is 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate.
What is the SMILES notation for 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate?
The canonical SMILES for 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate is CCCCCCCN(CCCCCCC)C(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate?
The InChIKey is DMKMNNFGDIAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-5-7-9-11-13-19-25(20-14-12-10-8-6-2)23(26)17-18-24(27)28-21-15-16-22(3)4/h22H,5-21H2,1-4H3.
What are the key properties of 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate?
4-methylpentyl 4-(diheptylamino)-4-oxobutanoate has a molecular weight of 397.64 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(diheptylamino)-4-oxobutanoate is sourced from PubChem (CID 91737579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).