lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide

C60H111LiO9-4 — CID 176570945

IUPAClithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide
SMILES[CH2-]CCCCC(=O)OCCCCCCCCCCC.[CH2-]CCCCC(=O)OCc1ccc(OCCC)cc1.[CH2-]CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[CH2-]CO.[Li+].[OH-]
InChIInChI=1S/C25H49O2.C17H33O2.C16H23O3.C2H5O.Li.H2O/c1-4-7-10-13-16-18-21-24(22-19-17-14-11-8-5-2)27-25(26)23-20-15-12-9-6-3;1-3-5-7-8-9-10-11-12-14-16-19-17(18)15-13-6-4-2;1-3-5-6-7-16(17)19-13-14-8-10-15(11-9-14)18-12-4-2;1-2-3;;/h24H,3-23H2,1-2H3;2-16H2,1H3;8-11H,1,3-7,12-13H2,2H3;3H,1-2H2;;1H2/q4*-1;+1;/p-1
InChIKeyKAZZPGNIFXPBEP-UHFFFAOYSA-M
MW983.48 g/mol
LogP14.58
Rot. Bonds44

About lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide

lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide (PubChem CID 176570945) has the molecular formula C60H111LiO9-4 and a molecular weight of 983.48 g/mol. Its IUPAC name is lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide.

Molecular Properties

Compound Namelithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide
PubChem CID176570945
Molecular FormulaC60H111LiO9-4
Molecular Weight983.48 g/mol
Exact Mass982.84
IUPAC Namelithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide
SMILES[CH2-]CCCCC(=O)OCCCCCCCCCCC.[CH2-]CCCCC(=O)OCc1ccc(OCCC)cc1.[CH2-]CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[CH2-]CO.[Li+].[OH-]
InChIInChI=1S/C25H49O2.C17H33O2.C16H23O3.C2H5O.Li.H2O/c1-4-7-10-13-16-18-21-24(22-19-17-14-11-8-5-2)27-25(26)23-20-15-12-9-6-3;1-3-5-7-8-9-10-11-12-14-16-19-17(18)15-13-6-4-2;1-3-5-6-7-16(17)19-13-14-8-10-15(11-9-14)18-12-4-2;1-2-3;;/h24H,3-23H2,1-2H3;2-16H2,1H3;8-11H,1,3-7,12-13H2,2H3;3H,1-2H2;;1H2/q4*-1;+1;/p-1
InChIKeyKAZZPGNIFXPBEP-UHFFFAOYSA-M
XLogP14.58
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.48
LogP ≤ 514.58
H-Bond Donors ≤ 51
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

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
CID 118371395
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
CID 118371398
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
benzyl 12-methoxyoctadecanoate
CID 174381311

Frequently Asked Questions

What is the IUPAC name of lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide?
The IUPAC name of lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide (CID 176570945) is lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide.
What is the SMILES notation for lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide?
The canonical SMILES for lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide is [CH2-]CCCCC(=O)OCCCCCCCCCCC.[CH2-]CCCCC(=O)OCc1ccc(OCCC)cc1.[CH2-]CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[CH2-]CO.[Li+].[OH-].
What is the InChIKey of lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide?
The InChIKey is KAZZPGNIFXPBEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H49O2.C17H33O2.C16H23O3.C2H5O.Li.H2O/c1-4-7-10-13-16-18-21-24(22-19-17-14-11-8-5-2)27-25(26)23-20-15-12-9-6-3;1-3-5-7-8-9-10-11-12-14-16-19-17(18)15-13-6-4-2;1-3-5-6-7-16(17)19-13-14-8-10-15(11-9-14)18-12-4-2;1-2-3;;/h24H,3-23H2,1-2H3;2-16H2,1H3;8-11H,1,3-7,12-13H2,2H3;3H,1-2H2;;1H2/q4*-1;+1;/p-1.
What are the key properties of lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide?
lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide has a molecular weight of 983.48 g/mol, XLogP of 14.58, 44 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide is sourced from PubChem (CID 176570945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).