[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate

C66H128N2O11 — CID 177227040

IUPAC[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
SMILESCCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCC
InChIInChI=1S/C66H128N2O11/c1-9-15-20-25-29-38-53-73-65(74-54-39-30-26-21-16-10-2)47-36-34-45-62(70)77-57-59(68(52-42-51-67(7)8)61(69)49-50-64(72)79-60(43-14-6)44-33-24-19-13-5)58-78-63(71)46-35-37-48-66(75-55-40-31-27-22-17-11-3)76-56-41-32-28-23-18-12-4/h59-60,65-66H,9-58H2,1-8H3
InChIKeyCDGRQAWHTOCKEE-UHFFFAOYSA-N
MW1125.75 g/mol
LogP16.97
Rot. Bonds62

About [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate

[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate (PubChem CID 177227040) has the molecular formula C66H128N2O11 and a molecular weight of 1125.75 g/mol. Its IUPAC name is [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate.

Molecular Properties

Compound Name[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
PubChem CID177227040
Molecular FormulaC66H128N2O11
Molecular Weight1125.75 g/mol
Exact Mass1124.95
IUPAC Name[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
SMILESCCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCC
InChIInChI=1S/C66H128N2O11/c1-9-15-20-25-29-38-53-73-65(74-54-39-30-26-21-16-10-2)47-36-34-45-62(70)77-57-59(68(52-42-51-67(7)8)61(69)49-50-64(72)79-60(43-14-6)44-33-24-19-13-5)58-78-63(71)46-35-37-48-66(75-55-40-31-27-22-17-11-3)76-56-41-32-28-23-18-12-4/h59-60,65-66H,9-58H2,1-8H3
InChIKeyCDGRQAWHTOCKEE-UHFFFAOYSA-N
XLogP16.97
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds62
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.75
LogP ≤ 516.97
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
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
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
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
[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
[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
CID 177227039
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate
CID 177227112
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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?
The IUPAC name of [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate (CID 177227040) is [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate.
What is the SMILES notation for [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?
The canonical SMILES for [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate is CCCCCCCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)N(CCCN(C)C)C(=O)CCC(=O)OC(CCC)CCCCCC)OCCCCCCCC.
What is the InChIKey of [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?
The InChIKey is CDGRQAWHTOCKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H128N2O11/c1-9-15-20-25-29-38-53-73-65(74-54-39-30-26-21-16-10-2)47-36-34-45-62(70)77-57-59(68(52-42-51-67(7)8)61(69)49-50-64(72)79-60(43-14-6)44-33-24-19-13-5)58-78-63(71)46-35-37-48-66(75-55-40-31-27-22-17-11-3)76-56-41-32-28-23-18-12-4/h59-60,65-66H,9-58H2,1-8H3.
What are the key properties of [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate?
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate has a molecular weight of 1125.75 g/mol, XLogP of 16.97, 62 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate is sourced from PubChem (CID 177227040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).