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

C62H112N2O15 — CID 170618838

IUPAC1-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
SMILESCCCCCCCCCCOC(=O)CC(OC(=O)CCCCC)C(=O)OCC(COC(=O)C(CC(=O)OCCCCCCCCCC)OC(=O)CCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C62H112N2O15/c1-9-15-20-23-25-27-29-34-45-73-59(69)47-53(78-56(66)39-31-18-12-4)61(71)75-49-51(64(44-36-43-63(7)8)55(65)41-42-58(68)77-52(37-14-6)38-33-22-17-11-3)50-76-62(72)54(79-57(67)40-32-19-13-5)48-60(70)74-46-35-30-28-26-24-21-16-10-2/h51-54H,9-50H2,1-8H3
InChIKeyKAFRFCJPMORVDD-UHFFFAOYSA-N
MW1125.58 g/mol
LogP12.82
Rot. Bonds54

About 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

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 (PubChem CID 170618838) has the molecular formula C62H112N2O15 and a molecular weight of 1125.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170618838
Molecular FormulaC62H112N2O15
Molecular Weight1125.58 g/mol
Exact Mass1124.81
IUPAC Name1-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
SMILESCCCCCCCCCCOC(=O)CC(OC(=O)CCCCC)C(=O)OCC(COC(=O)C(CC(=O)OCCCCCCCCCC)OC(=O)CCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC
InChIInChI=1S/C62H112N2O15/c1-9-15-20-23-25-27-29-34-45-73-59(69)47-53(78-56(66)39-31-18-12-4)61(71)75-49-51(64(44-36-43-63(7)8)55(65)41-42-58(68)77-52(37-14-6)38-33-22-17-11-3)50-76-62(72)54(79-57(67)40-32-19-13-5)48-60(70)74-46-35-30-28-26-24-21-16-10-2/h51-54H,9-50H2,1-8H3
InChIKeyKAFRFCJPMORVDD-UHFFFAOYSA-N
XLogP12.82
TPSA207.65 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds54
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.58
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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)-[3-(dimethylamino)propyl]amino]-3-(4-decoxy-2-hexanoyloxy-4-oxobutanoyl)oxypropyl] 4-O-decyl 2-hexanoyloxybutanedioate 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
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
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
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-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate
CID 177148986
decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
CID 176802563
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCOC(=O)CC(OC(=O)CCCCC)C(=O)OCC(COC(=O)C(CC(=O)OCCCCCCCCCC)OC(=O)CCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC.
What is the InChIKey of 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?
The InChIKey is KAFRFCJPMORVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H112N2O15/c1-9-15-20-23-25-27-29-34-45-73-59(69)47-53(78-56(66)39-31-18-12-4)61(71)75-49-51(64(44-36-43-63(7)8)55(65)41-42-58(68)77-52(37-14-6)38-33-22-17-11-3)50-76-62(72)54(79-57(67)40-32-19-13-5)48-60(70)74-46-35-30-28-26-24-21-16-10-2/h51-54H,9-50H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1125.58 g/mol, XLogP of 12.82, 54 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170618838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).