2-[dodecanoyl(methyl)amino]ethyl dodecanoate

C27H53NO3 — CID 87794388

IUPAC2-[dodecanoyl(methyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(C)C(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-4-6-8-10-12-14-16-18-20-22-26(29)28(3)24-25-31-27(30)23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3
InChIKeyGZOLPDFFTYBSGS-UHFFFAOYSA-N
MW439.73 g/mol
LogP7.83
Rot. Bonds23

About 2-[dodecanoyl(methyl)amino]ethyl dodecanoate

2-[dodecanoyl(methyl)amino]ethyl dodecanoate (PubChem CID 87794388) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is 2-[dodecanoyl(methyl)amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[dodecanoyl(methyl)amino]ethyl dodecanoate
PubChem CID87794388
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name2-[dodecanoyl(methyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(C)C(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-4-6-8-10-12-14-16-18-20-22-26(29)28(3)24-25-31-27(30)23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3
InChIKeyGZOLPDFFTYBSGS-UHFFFAOYSA-N
XLogP7.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 57.83
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

2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
2-[methyl(2-methylpropanoyl)amino]ethyl nonanoate
CID 162060227
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101425995
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
N-methyl-N-octylnonanamide
CID 140654825
N-methyl-N-octylheptacosanamide
CID 87394998
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
N-(3-aminopropyl)-N-methyldecanamide
CID 65447774
N-(3-aminopropyl)-N-methylheptanamide
CID 115737512

Frequently Asked Questions

What is the IUPAC name of 2-[dodecanoyl(methyl)amino]ethyl dodecanoate?
The IUPAC name of 2-[dodecanoyl(methyl)amino]ethyl dodecanoate (CID 87794388) is 2-[dodecanoyl(methyl)amino]ethyl dodecanoate.
What is the SMILES notation for 2-[dodecanoyl(methyl)amino]ethyl dodecanoate?
The canonical SMILES for 2-[dodecanoyl(methyl)amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(C)C(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[dodecanoyl(methyl)amino]ethyl dodecanoate?
The InChIKey is GZOLPDFFTYBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-4-6-8-10-12-14-16-18-20-22-26(29)28(3)24-25-31-27(30)23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3.
What are the key properties of 2-[dodecanoyl(methyl)amino]ethyl dodecanoate?
2-[dodecanoyl(methyl)amino]ethyl dodecanoate has a molecular weight of 439.73 g/mol, XLogP of 7.83, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecanoyl(methyl)amino]ethyl dodecanoate is sourced from PubChem (CID 87794388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).