1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate

C59H107NO14 — CID 170176465

IUPAC1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(=O)OC(CCCCCC)CCCCCC)COC(=O)CC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C59H107NO14/c1-9-15-21-27-34-49(35-28-22-16-10-2)72-56(65)42-53(62)69-46-59(45-68-52(61)40-33-41-60(7)8,47-70-54(63)43-57(66)73-50(36-29-23-17-11-3)37-30-24-18-12-4)48-71-55(64)44-58(67)74-51(38-31-25-19-13-5)39-32-26-20-14-6/h49-51H,9-48H2,1-8H3
InChIKeyJEOZAIQGBMESCM-UHFFFAOYSA-N
MW1054.50 g/mol
LogP13.22
Rot. Bonds51

About 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate

1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate (PubChem CID 170176465) has the molecular formula C59H107NO14 and a molecular weight of 1054.50 g/mol. Its IUPAC name is 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate.

Molecular Properties

Compound Name1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate
PubChem CID170176465
Molecular FormulaC59H107NO14
Molecular Weight1054.50 g/mol
Exact Mass1053.77
IUPAC Name1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(=O)OC(CCCCCC)CCCCCC)COC(=O)CC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C59H107NO14/c1-9-15-21-27-34-49(35-28-22-16-10-2)72-56(65)42-53(62)69-46-59(45-68-52(61)40-33-41-60(7)8,47-70-54(63)43-57(66)73-50(36-29-23-17-11-3)37-30-24-18-12-4)48-71-55(64)44-58(67)74-51(38-31-25-19-13-5)39-32-26-20-14-6/h49-51H,9-48H2,1-8H3
InChIKeyJEOZAIQGBMESCM-UHFFFAOYSA-N
XLogP13.22
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.50
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate with MolForge

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Related Compounds

1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
CID 166582147
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
CID 176756142
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate?
The IUPAC name of 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate (CID 170176465) is 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate.
What is the SMILES notation for 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate?
The canonical SMILES for 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate is CCCCCCC(CCCCCC)OC(=O)CC(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)CC(=O)OC(CCCCCC)CCCCCC)COC(=O)CC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate?
The InChIKey is JEOZAIQGBMESCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H107NO14/c1-9-15-21-27-34-49(35-28-22-16-10-2)72-56(65)42-53(62)69-46-59(45-68-52(61)40-33-41-60(7)8,47-70-54(63)43-57(66)73-50(36-29-23-17-11-3)37-30-24-18-12-4)48-71-55(64)44-58(67)74-51(38-31-25-19-13-5)39-32-26-20-14-6/h49-51H,9-48H2,1-8H3.
What are the key properties of 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate?
1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate has a molecular weight of 1054.50 g/mol, XLogP of 13.22, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate is sourced from PubChem (CID 170176465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).