1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate

C51H95NO6 — CID 176705048

IUPAC1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC(CCCCCOC(=O)CC1CCCCCCCCCCCCCC1)CCCCCOC(=O)CC1CCCCCCCCCCCCCC1
InChIInChI=1S/C51H95NO6/c1-52(2)41-33-40-49(53)58-48(38-29-23-31-42-56-50(54)44-46-34-25-19-15-11-7-3-4-8-12-16-20-26-35-46)39-30-24-32-43-57-51(55)45-47-36-27-21-17-13-9-5-6-10-14-18-22-28-37-47/h46-48H,3-45H2,1-2H3
InChIKeyYQVUWIICMVQEJX-UHFFFAOYSA-N
MW818.32 g/mol
LogP14.41
Rot. Bonds21

About 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate

1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate (PubChem CID 176705048) has the molecular formula C51H95NO6 and a molecular weight of 818.32 g/mol. Its IUPAC name is 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
PubChem CID176705048
Molecular FormulaC51H95NO6
Molecular Weight818.32 g/mol
Exact Mass817.72
IUPAC Name1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC(CCCCCOC(=O)CC1CCCCCCCCCCCCCC1)CCCCCOC(=O)CC1CCCCCCCCCCCCCC1
InChIInChI=1S/C51H95NO6/c1-52(2)41-33-40-49(53)58-48(38-29-23-31-42-56-50(54)44-46-34-25-19-15-11-7-3-4-8-12-16-20-26-35-46)39-30-24-32-43-57-51(55)45-47-36-27-21-17-13-9-5-6-10-14-18-22-28-37-47/h46-48H,3-45H2,1-2H3
InChIKeyYQVUWIICMVQEJX-UHFFFAOYSA-N
XLogP14.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.32
LogP ≤ 514.41
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

bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
CID 71603722
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287

Frequently Asked Questions

What is the IUPAC name of 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate?
The IUPAC name of 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate (CID 176705048) is 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate?
The canonical SMILES for 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OC(CCCCCOC(=O)CC1CCCCCCCCCCCCCC1)CCCCCOC(=O)CC1CCCCCCCCCCCCCC1.
What is the InChIKey of 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate?
The InChIKey is YQVUWIICMVQEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6/c1-52(2)41-33-40-49(53)58-48(38-29-23-31-42-56-50(54)44-46-34-25-19-15-11-7-3-4-8-12-16-20-26-35-46)39-30-24-32-43-57-51(55)45-47-36-27-21-17-13-9-5-6-10-14-18-22-28-37-47/h46-48H,3-45H2,1-2H3.
What are the key properties of 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate?
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate has a molecular weight of 818.32 g/mol, XLogP of 14.41, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 176705048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).