pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide

C74H145Li5O16-4 — CID 161167219

IUPACpentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide
SMILESCCCCCC[C@H](O)CCCCCCCCCC[C-]=O.CCCCCC[C@H](O)CCCCCCCCCC[C-]=O.COC(=O)CCCCCCCCCCCCCCCCC(=O)OC.O=[C-]CCCCCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+].[Li+].[Li+].[Li+].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/C20H38O4.C18H33O3.2C18H35O2.5Li.5H2O/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;2*1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19;;;;;;;;;;/h3-18H2,1-2H3;1-16H2,(H,20,21);2*18,20H,2-16H2,1H3;;;;;;5*1H2/q;3*-1;5*+1;;;;;/p-6/t;;2*18-;;;;;;;;;;/m..00........../s1
InChIKeyQTWVAMSOMUDNAX-XKGQFBKTSA-H
MW1325.66 g/mol
LogP4.45
Rot. Bonds66

About pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide

pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide (PubChem CID 161167219) has the molecular formula C74H145Li5O16-4 and a molecular weight of 1325.66 g/mol. Its IUPAC name is pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide.

Molecular Properties

Compound Namepentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide
PubChem CID161167219
Molecular FormulaC74H145Li5O16-4
Molecular Weight1325.66 g/mol
Exact Mass1325.14
IUPAC Namepentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide
SMILESCCCCCC[C@H](O)CCCCCCCCCC[C-]=O.CCCCCC[C@H](O)CCCCCCCCCC[C-]=O.COC(=O)CCCCCCCCCCCCCCCCC(=O)OC.O=[C-]CCCCCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+].[Li+].[Li+].[Li+].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/C20H38O4.C18H33O3.2C18H35O2.5Li.5H2O/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;2*1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19;;;;;;;;;;/h3-18H2,1-2H3;1-16H2,(H,20,21);2*18,20H,2-16H2,1H3;;;;;;5*1H2/q;3*-1;5*+1;;;;;/p-6/t;;2*18-;;;;;;;;;;/m..00........../s1
InChIKeyQTWVAMSOMUDNAX-XKGQFBKTSA-H
XLogP4.45
TPSA334.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds66
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
CID 71432168
CID 71432168
methyl 4-hydroxyoctadecanoate
CID 559005
8-hydroxydodecanoate
CID 155802527
5-hydroxyoctadecanoate
CID 126456525
potassium 5-hydroxyhexadecanoate
CID 171774657

Frequently Asked Questions

What is the IUPAC name of pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide?
The IUPAC name of pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide (CID 161167219) is pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide.
What is the SMILES notation for pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide?
The canonical SMILES for pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide is CCCCCC[C@H](O)CCCCCCCCCC[C-]=O.CCCCCC[C@H](O)CCCCCCCCCC[C-]=O.COC(=O)CCCCCCCCCCCCCCCCC(=O)OC.O=[C-]CCCCCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+].[Li+].[Li+].[Li+].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide?
The InChIKey is QTWVAMSOMUDNAX-XKGQFBKTSA-H. The full InChI is InChI=1S/C20H38O4.C18H33O3.2C18H35O2.5Li.5H2O/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;2*1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19;;;;;;;;;;/h3-18H2,1-2H3;1-16H2,(H,20,21);2*18,20H,2-16H2,1H3;;;;;;5*1H2/q;3*-1;5*+1;;;;;/p-6/t;;2*18-;;;;;;;;;;/m..00........../s1.
What are the key properties of pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide?
pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide has a molecular weight of 1325.66 g/mol, XLogP of 4.45, 66 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for pentalithium;dimethyl octadecanedioate;bis((12S)-12-hydroxyoctadecan-1-one);18-oxooctadecanoate;pentahydroxide is sourced from PubChem (CID 161167219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).