9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate

C49H91NO10 — CID 170167084

IUPAC9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C49H91NO10/c1-6-9-12-15-17-22-29-39-56-45(51)33-25-20-18-21-26-34-47(53)58-41-44(60-49(55)37-30-38-50(4)5)42-59-48(54)36-28-27-35-46(52)57-40-43(31-23-14-11-8-3)32-24-19-16-13-10-7-2/h43-44H,6-42H2,1-5H3
InChIKeyJLTDUBBGOJAOLF-UHFFFAOYSA-N
MW854.26 g/mol
LogP11.79
Rot. Bonds44

About 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate

9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate (PubChem CID 170167084) has the molecular formula C49H91NO10 and a molecular weight of 854.26 g/mol. Its IUPAC name is 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate.

Molecular Properties

Compound Name9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
PubChem CID170167084
Molecular FormulaC49H91NO10
Molecular Weight854.26 g/mol
Exact Mass853.66
IUPAC Name9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C49H91NO10/c1-6-9-12-15-17-22-29-39-56-45(51)33-25-20-18-21-26-34-47(53)58-41-44(60-49(55)37-30-38-50(4)5)42-59-48(54)36-28-27-35-46(52)57-40-43(31-23-14-11-8-3)32-24-19-16-13-10-7-2/h43-44H,6-42H2,1-5H3
InChIKeyJLTDUBBGOJAOLF-UHFFFAOYSA-N
XLogP11.79
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.26
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630

Frequently Asked Questions

What is the IUPAC name of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate?
The IUPAC name of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate (CID 170167084) is 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate.
What is the SMILES notation for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate?
The canonical SMILES for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate is CCCCCCCCCOC(=O)CCCCCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate?
The InChIKey is JLTDUBBGOJAOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91NO10/c1-6-9-12-15-17-22-29-39-56-45(51)33-25-20-18-21-26-34-47(53)58-41-44(60-49(55)37-30-38-50(4)5)42-59-48(54)36-28-27-35-46(52)57-40-43(31-23-14-11-8-3)32-24-19-16-13-10-7-2/h43-44H,6-42H2,1-5H3.
What are the key properties of 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate?
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate has a molecular weight of 854.26 g/mol, XLogP of 11.79, 44 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate is sourced from PubChem (CID 170167084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).