2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate

C27H53NO4 — CID 170053559

IUPAC2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCN(C)C
InChIInChI=1S/C27H53NO4/c1-6-8-10-12-13-15-17-20-25(19-16-14-11-9-7-2)27(30)31-23-24(3)32-26(29)21-18-22-28(4)5/h24-25H,6-23H2,1-5H3
InChIKeyGTRBEOVBDCLOKZ-UHFFFAOYSA-N
MW455.72 g/mol
LogP6.92
Rot. Bonds22

About 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate

2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate (PubChem CID 170053559) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
PubChem CID170053559
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Name2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCN(C)C
InChIInChI=1S/C27H53NO4/c1-6-8-10-12-13-15-17-20-25(19-16-14-11-9-7-2)27(30)31-23-24(3)32-26(29)21-18-22-28(4)5/h24-25H,6-23H2,1-5H3
InChIKeyGTRBEOVBDCLOKZ-UHFFFAOYSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 56.92
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-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
CID 170054319
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159
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]tridecyl 2-nonylundecanoate
CID 169320499
1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate
CID 11163716
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate (CID 170053559) is 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCC(C)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate?
The InChIKey is GTRBEOVBDCLOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO4/c1-6-8-10-12-13-15-17-20-25(19-16-14-11-9-7-2)27(30)31-23-24(3)32-26(29)21-18-22-28(4)5/h24-25H,6-23H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate?
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate has a molecular weight of 455.72 g/mol, XLogP of 6.92, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate is sourced from PubChem (CID 170053559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).