lithium;5-methylheptadecane;propanedioic acid

C21H41LiO4 — CID 174967888

IUPAClithium;5-methylheptadecane;propanedioic acid
SMILESCCCCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Li+]
InChIInChI=1S/C18H37.C3H4O4.Li/c1-4-6-8-9-10-11-12-13-14-15-17-18(3)16-7-5-2;4-2(5)1-3(6)7;/h4-17H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyRYPKDBIDLCJBIK-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.63
Rot. Bonds16

About lithium;5-methylheptadecane;propanedioic acid

lithium;5-methylheptadecane;propanedioic acid (PubChem CID 174967888) has the molecular formula C21H41LiO4 and a molecular weight of 364.50 g/mol. Its IUPAC name is lithium;5-methylheptadecane;propanedioic acid.

Molecular Properties

Compound Namelithium;5-methylheptadecane;propanedioic acid
PubChem CID174967888
Molecular FormulaC21H41LiO4
Molecular Weight364.50 g/mol
Exact Mass364.32
IUPAC Namelithium;5-methylheptadecane;propanedioic acid
SMILESCCCCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Li+]
InChIInChI=1S/C18H37.C3H4O4.Li/c1-4-6-8-9-10-11-12-13-14-15-17-18(3)16-7-5-2;4-2(5)1-3(6)7;/h4-17H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyRYPKDBIDLCJBIK-UHFFFAOYSA-N
XLogP3.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 174967552
octadecanoic acid;propanedioic acid
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lithium;nonane;propanedioic acid
CID 174967507
sodium;dodecane;propanedioic acid
CID 174969045
decane;propanoic acid
CID 158826686
CID 57488644
CID 57488644
butan-1-ol;propanedioic acid
CID 174602760
lithium;potassium;hydride;8-methanidylicosane;propanedioic acid
CID 174967705
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CID 159628544

Frequently Asked Questions

What is the IUPAC name of lithium;5-methylheptadecane;propanedioic acid?
The IUPAC name of lithium;5-methylheptadecane;propanedioic acid (CID 174967888) is lithium;5-methylheptadecane;propanedioic acid.
What is the SMILES notation for lithium;5-methylheptadecane;propanedioic acid?
The canonical SMILES for lithium;5-methylheptadecane;propanedioic acid is CCCCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Li+].
What is the InChIKey of lithium;5-methylheptadecane;propanedioic acid?
The InChIKey is RYPKDBIDLCJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37.C3H4O4.Li/c1-4-6-8-9-10-11-12-13-14-15-17-18(3)16-7-5-2;4-2(5)1-3(6)7;/h4-17H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of lithium;5-methylheptadecane;propanedioic acid?
lithium;5-methylheptadecane;propanedioic acid has a molecular weight of 364.50 g/mol, XLogP of 3.63, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-methylheptadecane;propanedioic acid is sourced from PubChem (CID 174967888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).