5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate

C49H89NO12 — CID 170176446

IUPAC5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CCCN(C)C)COC(=O)C(CCCCC)CCCCC
InChIInChI=1S/C49H89NO12/c1-7-11-15-17-19-23-36-57-43(51)30-25-32-45(53)59-38-49(40-61-47(55)34-27-35-50(5)6,41-62-48(56)42(28-21-13-9-3)29-22-14-10-4)39-60-46(54)33-26-31-44(52)58-37-24-20-18-16-12-8-2/h42H,7-41H2,1-6H3
InChIKeyHVELSSIIBUPUEG-UHFFFAOYSA-N
MW884.25 g/mol
LogP10.41
Rot. Bonds43

About 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate

5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate (PubChem CID 170176446) has the molecular formula C49H89NO12 and a molecular weight of 884.25 g/mol. Its IUPAC name is 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
PubChem CID170176446
Molecular FormulaC49H89NO12
Molecular Weight884.25 g/mol
Exact Mass883.64
IUPAC Name5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CCCN(C)C)COC(=O)C(CCCCC)CCCCC
InChIInChI=1S/C49H89NO12/c1-7-11-15-17-19-23-36-57-43(51)30-25-32-45(53)59-38-49(40-61-47(55)34-27-35-50(5)6,41-62-48(56)42(28-21-13-9-3)29-22-14-10-4)39-60-46(54)33-26-31-44(52)58-37-24-20-18-16-12-8-2/h42H,7-41H2,1-6H3
InChIKeyHVELSSIIBUPUEG-UHFFFAOYSA-N
XLogP10.41
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.25
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
CID 171792506
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
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
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

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate?
The IUPAC name of 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate (CID 170176446) is 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCC(COC(=O)CCCC(=O)OCCCCCCCC)(COC(=O)CCCN(C)C)COC(=O)C(CCCCC)CCCCC.
What is the InChIKey of 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate?
The InChIKey is HVELSSIIBUPUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89NO12/c1-7-11-15-17-19-23-36-57-43(51)30-25-32-45(53)59-38-49(40-61-47(55)34-27-35-50(5)6,41-62-48(56)42(28-21-13-9-3)29-22-14-10-4)39-60-46(54)33-26-31-44(52)58-37-24-20-18-16-12-8-2/h42H,7-41H2,1-6H3.
What are the key properties of 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate?
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate has a molecular weight of 884.25 g/mol, XLogP of 10.41, 43 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate is sourced from PubChem (CID 170176446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).