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

C59H110N2O11 — CID 176802541

IUPAC1-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
SMILESCCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC)COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C59H110N2O11/c1-9-15-18-29-39-53(36-12-4)72-59(67)45-44-54(62)61(47-35-34-46-60(7)8)50(48-68-55(63)40-30-23-19-21-25-32-42-57(65)70-51(13-5)37-27-16-10-2)49-69-56(64)41-31-24-20-22-26-33-43-58(66)71-52(14-6)38-28-17-11-3/h50-53H,9-49H2,1-8H3
InChIKeyDZVWMIFMKHZHFK-UHFFFAOYSA-N
MW1023.53 g/mol
LogP14.12
Rot. Bonds51

About 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

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 (PubChem CID 176802541) has the molecular formula C59H110N2O11 and a molecular weight of 1023.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176802541
Molecular FormulaC59H110N2O11
Molecular Weight1023.53 g/mol
Exact Mass1022.81
IUPAC Name1-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
SMILESCCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC)COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C59H110N2O11/c1-9-15-18-29-39-53(36-12-4)72-59(67)45-44-54(62)61(47-35-34-46-60(7)8)50(48-68-55(63)40-30-23-19-21-25-32-42-57(65)70-51(13-5)37-27-16-10-2)49-69-56(64)41-31-24-20-22-26-33-43-58(66)71-52(14-6)38-28-17-11-3/h50-53H,9-49H2,1-8H3
InChIKeyDZVWMIFMKHZHFK-UHFFFAOYSA-N
XLogP14.12
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.53
LogP ≤ 514.12
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 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 with MolForge

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Related Compounds

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
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
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC)COC(=O)CCCCCCCCC(=O)OC(CC)CCCCC.
What is the InChIKey of 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?
The InChIKey is DZVWMIFMKHZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H110N2O11/c1-9-15-18-29-39-53(36-12-4)72-59(67)45-44-54(62)61(47-35-34-46-60(7)8)50(48-68-55(63)40-30-23-19-21-25-32-42-57(65)70-51(13-5)37-27-16-10-2)49-69-56(64)41-31-24-20-22-26-33-43-58(66)71-52(14-6)38-28-17-11-3/h50-53H,9-49H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1023.53 g/mol, XLogP of 14.12, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).