1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium

C35H64NO8Y- — CID 176948515

IUPAC1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CO[C-]=O)COC(=O)CCCN(CC)CC.[Y]
InChIInChI=1S/C35H64NO8.Y/c1-5-9-11-16-21-31(20-10-6-2)27-42-33(38)22-17-14-12-13-15-18-23-34(39)43-28-32(26-41-30-37)29-44-35(40)24-19-25-36(7-3)8-4;/h31-32H,5-29H2,1-4H3;/q-1;
InChIKeyKMLAJYLJLYUZSH-UHFFFAOYSA-N
MW715.80 g/mol
LogP7.33
Rot. Bonds32

About 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium

1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium (PubChem CID 176948515) has the molecular formula C35H64NO8Y- and a molecular weight of 715.80 g/mol. Its IUPAC name is 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium.

Molecular Properties

Compound Name1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium
PubChem CID176948515
Molecular FormulaC35H64NO8Y-
Molecular Weight715.80 g/mol
Exact Mass715.37
IUPAC Name1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CO[C-]=O)COC(=O)CCCN(CC)CC.[Y]
InChIInChI=1S/C35H64NO8.Y/c1-5-9-11-16-21-31(20-10-6-2)27-42-33(38)22-17-14-12-13-15-18-23-34(39)43-28-32(26-41-30-37)29-44-35(40)24-19-25-36(7-3)8-4;/h31-32H,5-29H2,1-4H3;/q-1;
InChIKeyKMLAJYLJLYUZSH-UHFFFAOYSA-N
XLogP7.33
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl hexadecanoate
CID 3017919
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-butyloctyl 8-bromooctanoate
CID 129071902
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium?
The IUPAC name of 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium (CID 176948515) is 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium.
What is the SMILES notation for 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium?
The canonical SMILES for 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CO[C-]=O)COC(=O)CCCN(CC)CC.[Y].
What is the InChIKey of 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium?
The InChIKey is KMLAJYLJLYUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64NO8.Y/c1-5-9-11-16-21-31(20-10-6-2)27-42-33(38)22-17-14-12-13-15-18-23-34(39)43-28-32(26-41-30-37)29-44-35(40)24-19-25-36(7-3)8-4;/h31-32H,5-29H2,1-4H3;/q-1;.
What are the key properties of 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium?
1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium has a molecular weight of 715.80 g/mol, XLogP of 7.33, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butyloctyl) 10-O-[2-[4-(diethylamino)butanoyloxymethyl]-3-(oxomethoxy)propyl] decanedioate;yttrium is sourced from PubChem (CID 176948515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).