[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate

C47H91NO6 — CID 175445264

IUPAC[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)CCC(COC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C47H91NO6/c1-7-11-15-19-21-25-32-42(31-24-17-13-9-3)37-38-44(54-46(50)36-30-39-48(5)6)41-53-45(49)35-28-23-29-40-52-47(51)43(33-26-18-14-10-4)34-27-22-20-16-12-8-2/h42-44H,7-41H2,1-6H3
InChIKeyVDRKASQLKUIHMC-UHFFFAOYSA-N
MW766.25 g/mol
LogP13.34
Rot. Bonds41

About [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate

[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate (PubChem CID 175445264) has the molecular formula C47H91NO6 and a molecular weight of 766.25 g/mol. Its IUPAC name is [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
PubChem CID175445264
Molecular FormulaC47H91NO6
Molecular Weight766.25 g/mol
Exact Mass765.68
IUPAC Name[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)CCC(COC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C47H91NO6/c1-7-11-15-19-21-25-32-42(31-24-17-13-9-3)37-38-44(54-46(50)36-30-39-48(5)6)41-53-45(49)35-28-23-29-40-52-47(51)43(33-26-18-14-10-4)34-27-22-20-16-12-8-2/h42-44H,7-41H2,1-6H3
InChIKeyVDRKASQLKUIHMC-UHFFFAOYSA-N
XLogP13.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.25
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(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
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate?
The IUPAC name of [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate (CID 175445264) is [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate?
The canonical SMILES for [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)CCC(COC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate?
The InChIKey is VDRKASQLKUIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO6/c1-7-11-15-19-21-25-32-42(31-24-17-13-9-3)37-38-44(54-46(50)36-30-39-48(5)6)41-53-45(49)35-28-23-29-40-52-47(51)43(33-26-18-14-10-4)34-27-22-20-16-12-8-2/h42-44H,7-41H2,1-6H3.
What are the key properties of [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate?
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate has a molecular weight of 766.25 g/mol, XLogP of 13.34, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate is sourced from PubChem (CID 175445264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).