2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate

C31H61NO4 — CID 170054319

IUPAC2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C
InChIInChI=1S/C31H61NO4/c1-6-8-10-12-14-16-19-23-29(24-20-17-15-13-11-9-7-2)31(34)35-27-28(3)36-30(33)25-21-18-22-26-32(4)5/h28-29H,6-27H2,1-5H3
InChIKeyYGDHQNJNXYFYPX-UHFFFAOYSA-N
MW511.83 g/mol
LogP8.48
Rot. Bonds26

About 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate

2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate (PubChem CID 170054319) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate.

Molecular Properties

Compound Name2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
PubChem CID170054319
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C
InChIInChI=1S/C31H61NO4/c1-6-8-10-12-14-16-19-23-29(24-20-17-15-13-11-9-7-2)31(34)35-27-28(3)36-30(33)25-21-18-22-26-32(4)5/h28-29H,6-27H2,1-5H3
InChIKeyYGDHQNJNXYFYPX-UHFFFAOYSA-N
XLogP8.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
CID 170053529
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate
CID 11163716
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate?
The IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate (CID 170054319) is 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate.
What is the SMILES notation for 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate?
The canonical SMILES for 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate is CCCCCCCCCC(CCCCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C.
What is the InChIKey of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate?
The InChIKey is YGDHQNJNXYFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-6-8-10-12-14-16-19-23-29(24-20-17-15-13-11-9-7-2)31(34)35-27-28(3)36-30(33)25-21-18-22-26-32(4)5/h28-29H,6-27H2,1-5H3.
What are the key properties of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate?
2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate has a molecular weight of 511.83 g/mol, XLogP of 8.48, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate is sourced from PubChem (CID 170054319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).