[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate

C46H87NO8 — CID 171051915

IUPAC[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H87NO8/c1-6-9-12-15-17-18-19-20-21-22-23-25-28-34-43(48)53-39-42(55-45(50)36-31-37-47(4)5)40-54-44(49)35-29-30-38-52-46(51)41(32-26-14-11-8-3)33-27-24-16-13-10-7-2/h41-42H,6-40H2,1-5H3/t41?,42-/m1/s1
InChIKeyRMRKEMHFPRZXTE-FBUHDGFBSA-N
MW782.20 g/mol
LogP11.86
Rot. Bonds41

About [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate

[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate (PubChem CID 171051915) has the molecular formula C46H87NO8 and a molecular weight of 782.20 g/mol. Its IUPAC name is [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
PubChem CID171051915
Molecular FormulaC46H87NO8
Molecular Weight782.20 g/mol
Exact Mass781.64
IUPAC Name[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H87NO8/c1-6-9-12-15-17-18-19-20-21-22-23-25-28-34-43(48)53-39-42(55-45(50)36-31-37-47(4)5)40-54-44(49)35-29-30-38-52-46(51)41(32-26-14-11-8-3)33-27-24-16-13-10-7-2/h41-42H,6-40H2,1-5H3/t41?,42-/m1/s1
InChIKeyRMRKEMHFPRZXTE-FBUHDGFBSA-N
XLogP11.86
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.20
LogP ≤ 511.86
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

[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate?
The IUPAC name of [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate (CID 171051915) is [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate?
The InChIKey is RMRKEMHFPRZXTE-FBUHDGFBSA-N. The full InChI is InChI=1S/C46H87NO8/c1-6-9-12-15-17-18-19-20-21-22-23-25-28-34-43(48)53-39-42(55-45(50)36-31-37-47(4)5)40-54-44(49)35-29-30-38-52-46(51)41(32-26-14-11-8-3)33-27-24-16-13-10-7-2/h41-42H,6-40H2,1-5H3/t41?,42-/m1/s1.
What are the key properties of [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate?
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate has a molecular weight of 782.20 g/mol, XLogP of 11.86, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 171051915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).