butyl 4-[di(nonyl)amino]-4-oxobutanoate

C26H51NO3 — CID 91703015

IUPACbutyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C26H51NO3/c1-4-7-10-12-14-16-18-22-27(23-19-17-15-13-11-8-5-2)25(28)20-21-26(29)30-24-9-6-3/h4-24H2,1-3H3
InChIKeySZJLJDKQRVPHJQ-UHFFFAOYSA-N
MW425.70 g/mol
LogP7.44
Rot. Bonds22

About butyl 4-[di(nonyl)amino]-4-oxobutanoate

butyl 4-[di(nonyl)amino]-4-oxobutanoate (PubChem CID 91703015) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is butyl 4-[di(nonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-[di(nonyl)amino]-4-oxobutanoate
PubChem CID91703015
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Namebutyl 4-[di(nonyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCCC
InChIInChI=1S/C26H51NO3/c1-4-7-10-12-14-16-18-22-27(23-19-17-15-13-11-8-5-2)25(28)20-21-26(29)30-24-9-6-3/h4-24H2,1-3H3
InChIKeySZJLJDKQRVPHJQ-UHFFFAOYSA-N
XLogP7.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.44
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 N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
Butanoic acid, 4-(hexadecylamino)-4-oxo-, methyl ester
CID 3322722
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
4-ethoxy-N,N-dihexylbutanamide
CID 91387324
Methyl 4-oxo-4-(tetradecylamino)butanoate
CID 71386644
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101458787
prop-2-ynyl 3-(N-dodecylcarbamoyl)propanoate
CID 3465403
Succinic acid, monoamide, N,N-dioctyl-, isobutyl ester
CID 91693379

Frequently Asked Questions

What is the IUPAC name of butyl 4-[di(nonyl)amino]-4-oxobutanoate?
The IUPAC name of butyl 4-[di(nonyl)amino]-4-oxobutanoate (CID 91703015) is butyl 4-[di(nonyl)amino]-4-oxobutanoate.
What is the SMILES notation for butyl 4-[di(nonyl)amino]-4-oxobutanoate?
The canonical SMILES for butyl 4-[di(nonyl)amino]-4-oxobutanoate is CCCCCCCCCN(CCCCCCCCC)C(=O)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-[di(nonyl)amino]-4-oxobutanoate?
The InChIKey is SZJLJDKQRVPHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3/c1-4-7-10-12-14-16-18-22-27(23-19-17-15-13-11-8-5-2)25(28)20-21-26(29)30-24-9-6-3/h4-24H2,1-3H3.
What are the key properties of butyl 4-[di(nonyl)amino]-4-oxobutanoate?
butyl 4-[di(nonyl)amino]-4-oxobutanoate has a molecular weight of 425.70 g/mol, XLogP of 7.44, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[di(nonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91703015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).