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

C29H57NO4 — CID 170053529

IUPAC2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C
InChIInChI=1S/C29H57NO4/c1-6-8-10-12-13-15-18-22-27(21-17-14-11-9-7-2)29(32)33-25-26(3)34-28(31)23-19-16-20-24-30(4)5/h26-27H,6-25H2,1-5H3
InChIKeyMXFMUZMZTMZSSH-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.70
Rot. Bonds24

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

2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate (PubChem CID 170053529) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
PubChem CID170053529
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Name2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C
InChIInChI=1S/C29H57NO4/c1-6-8-10-12-13-15-18-22-27(21-17-14-11-9-7-2)29(32)33-25-26(3)34-28(31)23-19-16-20-24-30(4)5/h26-27H,6-25H2,1-5H3
InChIKeyMXFMUZMZTMZSSH-UHFFFAOYSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.70
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-nonylundecanoate
CID 170054319
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]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
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-heptylundecanoate?
The IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate (CID 170053529) is 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate.
What is the SMILES notation for 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate?
The canonical SMILES for 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCCCN(C)C.
What is the InChIKey of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate?
The InChIKey is MXFMUZMZTMZSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO4/c1-6-8-10-12-13-15-18-22-27(21-17-14-11-9-7-2)29(32)33-25-26(3)34-28(31)23-19-16-20-24-30(4)5/h26-27H,6-25H2,1-5H3.
What are the key properties of 2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate?
2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate has a molecular weight of 483.78 g/mol, XLogP of 7.70, 24 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-heptylundecanoate is sourced from PubChem (CID 170053529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).