2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid

C27H53NO4 — CID 175431061

IUPAC2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
SMILESCCCCCCCCCCCC(=O)OCCN(C)C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H53NO4/c1-4-6-8-10-12-14-16-18-20-22-26(29)32-24-23-28(3)25(27(30)31)21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3,(H,30,31)
InChIKeyRCIOBZZQPZPDNY-UHFFFAOYSA-N
MW455.72 g/mol
LogP7.37
Rot. Bonds24

About 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid

2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid (PubChem CID 175431061) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid.

Molecular Properties

Compound Name2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
PubChem CID175431061
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Name2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
SMILESCCCCCCCCCCCC(=O)OCCN(C)C(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H53NO4/c1-4-6-8-10-12-14-16-18-20-22-26(29)32-24-23-28(3)25(27(30)31)21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3,(H,30,31)
InChIKeyRCIOBZZQPZPDNY-UHFFFAOYSA-N
XLogP7.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-[methyl(2-methylpropanoyl)amino]ethyl nonanoate
CID 162060227

Frequently Asked Questions

What is the IUPAC name of 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid?
The IUPAC name of 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid (CID 175431061) is 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid.
What is the SMILES notation for 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid?
The canonical SMILES for 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid is CCCCCCCCCCCC(=O)OCCN(C)C(CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid?
The InChIKey is RCIOBZZQPZPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO4/c1-4-6-8-10-12-14-16-18-20-22-26(29)32-24-23-28(3)25(27(30)31)21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid?
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid has a molecular weight of 455.72 g/mol, XLogP of 7.37, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid is sourced from PubChem (CID 175431061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).