8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate

C61H114N2O11 — CID 176802565

IUPAC8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
SMILESCCCCCCC(CCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCC)CCCCCC)N(CCCCCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C61H114N2O11/c1-9-15-18-27-39-53(36-12-4)72-59(67)44-32-23-21-30-42-57(65)70-50-52(51-71-58(66)43-31-22-24-33-45-60(68)73-54(37-13-5)40-28-19-16-10-2)63(49-35-26-25-34-48-62(7)8)56(64)46-47-61(69)74-55(38-14-6)41-29-20-17-11-3/h52-55H,9-51H2,1-8H3
InChIKeyUMRHMKZRTSARLH-UHFFFAOYSA-N
MW1051.59 g/mol
LogP14.90
Rot. Bonds53

About 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate

8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate (PubChem CID 176802565) has the molecular formula C61H114N2O11 and a molecular weight of 1051.59 g/mol. Its IUPAC name is 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate.

Molecular Properties

Compound Name8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
PubChem CID176802565
Molecular FormulaC61H114N2O11
Molecular Weight1051.59 g/mol
Exact Mass1050.84
IUPAC Name8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
SMILESCCCCCCC(CCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCC)CCCCCC)N(CCCCCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C61H114N2O11/c1-9-15-18-27-39-53(36-12-4)72-59(67)44-32-23-21-30-42-57(65)70-50-52(51-71-58(66)43-31-22-24-33-45-60(68)73-54(37-13-5)40-28-19-16-10-2)63(49-35-26-25-34-48-62(7)8)56(64)46-47-61(69)74-55(38-14-6)41-29-20-17-11-3/h52-55H,9-51H2,1-8H3
InChIKeyUMRHMKZRTSARLH-UHFFFAOYSA-N
XLogP14.90
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.59
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate with MolForge

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Related Compounds

10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[4-(dimethylamino)butyl]amino]-3-(10-octan-3-yloxy-10-oxodecanoyl)oxypropyl] 10-O-octan-3-yl decanedioate
CID 176802541
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802568
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[5-(dimethylamino)pentyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802532
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(4-decoxy-2-hexanoyloxy-4-oxobutanoyl)oxypropyl] 4-O-decyl 2-hexanoyloxybutanedioate
CID 170618838
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
CID 176802563
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973

Frequently Asked Questions

What is the IUPAC name of 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate?
The IUPAC name of 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate (CID 176802565) is 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate.
What is the SMILES notation for 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate?
The canonical SMILES for 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate is CCCCCCC(CCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCC)CCCCCC)N(CCCCCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC.
What is the InChIKey of 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate?
The InChIKey is UMRHMKZRTSARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H114N2O11/c1-9-15-18-27-39-53(36-12-4)72-59(67)44-32-23-21-30-42-57(65)70-50-52(51-71-58(66)43-31-22-24-33-45-60(68)73-54(37-13-5)40-28-19-16-10-2)63(49-35-26-25-34-48-62(7)8)56(64)46-47-61(69)74-55(38-14-6)41-29-20-17-11-3/h52-55H,9-51H2,1-8H3.
What are the key properties of 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate?
8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate has a molecular weight of 1051.59 g/mol, XLogP of 14.90, 53 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate is sourced from PubChem (CID 176802565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).