[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane

C49H97NO8 — CID 171792506

IUPAC[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
SMILESCC.CCC.CCCCCC(CC)C(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)C(CCCCC)CCCCC)COC(=O)C(CCCCC)CCCCC
InChIInChI=1S/C44H83NO8.C3H8.C2H6/c1-9-15-20-26-37(14-6)41(47)51-34-44(33-50-40(46)31-25-32-45(7)8,35-52-42(48)38(27-21-16-10-2)28-22-17-11-3)36-53-43(49)39(29-23-18-12-4)30-24-19-13-5;1-3-2;1-2/h37-39H,9-36H2,1-8H3;3H2,1-2H3;1-2H3
InChIKeyIGQJERHJBJRYSF-UHFFFAOYSA-N
MW828.31 g/mol
LogP13.09
Rot. Bonds36

About [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane

[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane (PubChem CID 171792506) has the molecular formula C49H97NO8 and a molecular weight of 828.31 g/mol. Its IUPAC name is [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane.

Molecular Properties

Compound Name[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
PubChem CID171792506
Molecular FormulaC49H97NO8
Molecular Weight828.31 g/mol
Exact Mass827.72
IUPAC Name[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
SMILESCC.CCC.CCCCCC(CC)C(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)C(CCCCC)CCCCC)COC(=O)C(CCCCC)CCCCC
InChIInChI=1S/C44H83NO8.C3H8.C2H6/c1-9-15-20-26-37(14-6)41(47)51-34-44(33-50-40(46)31-25-32-45(7)8,35-52-42(48)38(27-21-16-10-2)28-22-17-11-3)36-53-43(49)39(29-23-18-12-4)30-24-19-13-5;1-3-2;1-2/h37-39H,9-36H2,1-8H3;3H2,1-2H3;1-2H3
InChIKeyIGQJERHJBJRYSF-UHFFFAOYSA-N
XLogP13.09
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.31
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
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
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
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
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
2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
CID 159977875

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane?
The IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane (CID 171792506) is [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane.
What is the SMILES notation for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane?
The canonical SMILES for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane is CC.CCC.CCCCCC(CC)C(=O)OCC(COC(=O)CCCN(C)C)(COC(=O)C(CCCCC)CCCCC)COC(=O)C(CCCCC)CCCCC.
What is the InChIKey of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane?
The InChIKey is IGQJERHJBJRYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO8.C3H8.C2H6/c1-9-15-20-26-37(14-6)41(47)51-34-44(33-50-40(46)31-25-32-45(7)8,35-52-42(48)38(27-21-16-10-2)28-22-17-11-3)36-53-43(49)39(29-23-18-12-4)30-24-19-13-5;1-3-2;1-2/h37-39H,9-36H2,1-8H3;3H2,1-2H3;1-2H3.
What are the key properties of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane?
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane has a molecular weight of 828.31 g/mol, XLogP of 13.09, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane is sourced from PubChem (CID 171792506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).