2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate

C58H111NO9 — CID 178182803

IUPAC2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CC(COC(=O)CCCCCCCCCC(C)OCCCN(C)C)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C58H111NO9/c1-7-10-13-16-19-22-27-32-37-43-55(60)65-50-53(67-57(62)45-39-34-28-23-20-17-14-11-8-2)49-54(68-58(63)46-40-35-29-24-21-18-15-12-9-3)51-66-56(61)44-38-33-30-25-26-31-36-42-52(4)64-48-41-47-59(5)6/h52-54H,7-51H2,1-6H3
InChIKeyYIQNDYKTCQMANO-UHFFFAOYSA-N
MW966.52 g/mol
LogP15.92
Rot. Bonds53

About 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate

2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate (PubChem CID 178182803) has the molecular formula C58H111NO9 and a molecular weight of 966.52 g/mol. Its IUPAC name is 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate.

Molecular Properties

Compound Name2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate
PubChem CID178182803
Molecular FormulaC58H111NO9
Molecular Weight966.52 g/mol
Exact Mass965.83
IUPAC Name2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CC(COC(=O)CCCCCCCCCC(C)OCCCN(C)C)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C58H111NO9/c1-7-10-13-16-19-22-27-32-37-43-55(60)65-50-53(67-57(62)45-39-34-28-23-20-17-14-11-8-2)49-54(68-58(63)46-40-35-29-24-21-18-15-12-9-3)51-66-56(61)44-38-33-30-25-26-31-36-42-52(4)64-48-41-47-59(5)6/h52-54H,7-51H2,1-6H3
InChIKeyYIQNDYKTCQMANO-UHFFFAOYSA-N
XLogP15.92
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.52
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
CID 168884847
2-[5-(dimethylamino)pentanoyloxy]tetradecyl 3-heptyldecanoate
CID 169320595

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate?
The IUPAC name of 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate (CID 178182803) is 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate.
What is the SMILES notation for 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate?
The canonical SMILES for 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate is CCCCCCCCCCCC(=O)OCC(CC(COC(=O)CCCCCCCCCC(C)OCCCN(C)C)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate?
The InChIKey is YIQNDYKTCQMANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H111NO9/c1-7-10-13-16-19-22-27-32-37-43-55(60)65-50-53(67-57(62)45-39-34-28-23-20-17-14-11-8-2)49-54(68-58(63)46-40-35-29-24-21-18-15-12-9-3)51-66-56(61)44-38-33-30-25-26-31-36-42-52(4)64-48-41-47-59(5)6/h52-54H,7-51H2,1-6H3.
What are the key properties of 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate?
2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate has a molecular weight of 966.52 g/mol, XLogP of 15.92, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate is sourced from PubChem (CID 178182803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).