2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate

C34H67NO3 — CID 18427131

IUPAC2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H67NO3/c1-5-8-11-14-16-17-18-19-20-22-25-28-33(36)35(4)30-29-34(37)38-31-32(26-23-13-10-7-3)27-24-21-15-12-9-6-2/h32H,5-31H2,1-4H3
InChIKeyHZDXMOKVXIMEOG-UHFFFAOYSA-N
MW537.91 g/mol
LogP10.42
Rot. Bonds29

About 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate

2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate (PubChem CID 18427131) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate.

Molecular Properties

Compound Name2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate
PubChem CID18427131
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC Name2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C34H67NO3/c1-5-8-11-14-16-17-18-19-20-22-25-28-33(36)35(4)30-29-34(37)38-31-32(26-23-13-10-7-3)27-24-21-15-12-9-6-2/h32H,5-31H2,1-4H3
InChIKeyHZDXMOKVXIMEOG-UHFFFAOYSA-N
XLogP10.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 510.42
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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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The IUPAC name of 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate (CID 18427131) is 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate.
What is the SMILES notation for 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The canonical SMILES for 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate is CCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The InChIKey is HZDXMOKVXIMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO3/c1-5-8-11-14-16-17-18-19-20-22-25-28-33(36)35(4)30-29-34(37)38-31-32(26-23-13-10-7-3)27-24-21-15-12-9-6-2/h32H,5-31H2,1-4H3.
What are the key properties of 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate?
2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate has a molecular weight of 537.91 g/mol, XLogP of 10.42, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 3-[methyl(tetradecanoyl)amino]propanoate is sourced from PubChem (CID 18427131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).