lithium 18,18,18-trihydroxyoctadecanoate

C18H35LiO5 — CID 175823461

IUPAClithium 18,18,18-trihydroxyoctadecanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCC(O)(O)O.[Li+]
InChIInChI=1S/C18H36O5.Li/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23;/h21-23H,1-16H2,(H,19,20);/q;+1/p-1
InChIKeyKKXNRSCVNBHGHB-UHFFFAOYSA-M
MW338.41 g/mol
LogP-0.39
Rot. Bonds17

About lithium 18,18,18-trihydroxyoctadecanoate

lithium 18,18,18-trihydroxyoctadecanoate (PubChem CID 175823461) has the molecular formula C18H35LiO5 and a molecular weight of 338.41 g/mol. Its IUPAC name is lithium 18,18,18-trihydroxyoctadecanoate.

Molecular Properties

Compound Namelithium 18,18,18-trihydroxyoctadecanoate
PubChem CID175823461
Molecular FormulaC18H35LiO5
Molecular Weight338.41 g/mol
Exact Mass338.26
IUPAC Namelithium 18,18,18-trihydroxyoctadecanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCC(O)(O)O.[Li+]
InChIInChI=1S/C18H36O5.Li/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23;/h21-23H,1-16H2,(H,19,20);/q;+1/p-1
InChIKeyKKXNRSCVNBHGHB-UHFFFAOYSA-M
XLogP-0.39
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
tridecanedioate
CID 6994474
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
lithium;hexanedioate;hydron
CID 87066964
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928

Frequently Asked Questions

What is the IUPAC name of lithium 18,18,18-trihydroxyoctadecanoate?
The IUPAC name of lithium 18,18,18-trihydroxyoctadecanoate (CID 175823461) is lithium 18,18,18-trihydroxyoctadecanoate.
What is the SMILES notation for lithium 18,18,18-trihydroxyoctadecanoate?
The canonical SMILES for lithium 18,18,18-trihydroxyoctadecanoate is O=C([O-])CCCCCCCCCCCCCCCCC(O)(O)O.[Li+].
What is the InChIKey of lithium 18,18,18-trihydroxyoctadecanoate?
The InChIKey is KKXNRSCVNBHGHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O5.Li/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23;/h21-23H,1-16H2,(H,19,20);/q;+1/p-1.
What are the key properties of lithium 18,18,18-trihydroxyoctadecanoate?
lithium 18,18,18-trihydroxyoctadecanoate has a molecular weight of 338.41 g/mol, XLogP of -0.39, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 18,18,18-trihydroxyoctadecanoate is sourced from PubChem (CID 175823461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).