dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate

C35H69NO3 — CID 101425995

IUPACdodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H69NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-32-36(3)34(37)30-31-35(38)39-33-29-27-25-23-15-13-11-9-7-5-2/h4-33H2,1-3H3
InChIKeyJKOBEWKNPQETMQ-UHFFFAOYSA-N
MW551.94 g/mol
LogP10.95
Rot. Bonds31

About dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate

dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate (PubChem CID 101425995) has the molecular formula C35H69NO3 and a molecular weight of 551.94 g/mol. Its IUPAC name is dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namedodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
PubChem CID101425995
Molecular FormulaC35H69NO3
Molecular Weight551.94 g/mol
Exact Mass551.53
IUPAC Namedodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H69NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-32-36(3)34(37)30-31-35(38)39-33-29-27-25-23-15-13-11-9-7-5-2/h4-33H2,1-3H3
InChIKeyJKOBEWKNPQETMQ-UHFFFAOYSA-N
XLogP10.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 510.95
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

decyl 3-[2-[3-[2-[[3-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-methylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
CID 170086583
tetradecyl 4-[hydroxy(methyl)amino]-4-oxobutanoate
CID 21353505
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
dodecyl 3-(dimethylamino)propanoate
CID 11483031
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
N-methyl-N-octylheptacosanamide
CID 87394998

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The IUPAC name of dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate (CID 101425995) is dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate.
What is the SMILES notation for dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The canonical SMILES for dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCCN(C)C(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
The InChIKey is JKOBEWKNPQETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO3/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-32-36(3)34(37)30-31-35(38)39-33-29-27-25-23-15-13-11-9-7-5-2/h4-33H2,1-3H3.
What are the key properties of dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate?
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate has a molecular weight of 551.94 g/mol, XLogP of 10.95, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate is sourced from PubChem (CID 101425995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).