lithium;methanidylbenzene;2-pentoxyacetic acid

C14H21LiO3 — CID 158678473

IUPAClithium;methanidylbenzene;2-pentoxyacetic acid
SMILESCCCCCOCC(=O)O.[CH2-]c1ccccc1.[Li+]
InChIInChI=1S/C7H14O3.C7H7.Li/c1-2-3-4-5-10-6-7(8)9;1-7-5-3-2-4-6-7;/h2-6H2,1H3,(H,8,9);2-6H,1H2;/q;-1;+1
InChIKeyCEYSLXDEXPJMJT-UHFFFAOYSA-N
MW244.26 g/mol
LogP0.15
Rot. Bonds6

About lithium;methanidylbenzene;2-pentoxyacetic acid

lithium;methanidylbenzene;2-pentoxyacetic acid (PubChem CID 158678473) has the molecular formula C14H21LiO3 and a molecular weight of 244.26 g/mol. Its IUPAC name is lithium;methanidylbenzene;2-pentoxyacetic acid.

Molecular Properties

Compound Namelithium;methanidylbenzene;2-pentoxyacetic acid
PubChem CID158678473
Molecular FormulaC14H21LiO3
Molecular Weight244.26 g/mol
Exact Mass244.17
IUPAC Namelithium;methanidylbenzene;2-pentoxyacetic acid
SMILESCCCCCOCC(=O)O.[CH2-]c1ccccc1.[Li+]
InChIInChI=1S/C7H14O3.C7H7.Li/c1-2-3-4-5-10-6-7(8)9;1-7-5-3-2-4-6-7;/h2-6H2,1H3,(H,8,9);2-6H,1H2;/q;-1;+1
InChIKeyCEYSLXDEXPJMJT-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
2-(3-pentoxypropoxy)acetic acid
CID 87690059
sodium;2-decoxyacetic acid;hydride
CID 173154900
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
lithium;methanidylbenzene;pentane
CID 159836636
2-(4-phenylbutoxy)acetic acid
CID 24769508

Frequently Asked Questions

What is the IUPAC name of lithium;methanidylbenzene;2-pentoxyacetic acid?
The IUPAC name of lithium;methanidylbenzene;2-pentoxyacetic acid (CID 158678473) is lithium;methanidylbenzene;2-pentoxyacetic acid.
What is the SMILES notation for lithium;methanidylbenzene;2-pentoxyacetic acid?
The canonical SMILES for lithium;methanidylbenzene;2-pentoxyacetic acid is CCCCCOCC(=O)O.[CH2-]c1ccccc1.[Li+].
What is the InChIKey of lithium;methanidylbenzene;2-pentoxyacetic acid?
The InChIKey is CEYSLXDEXPJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C7H7.Li/c1-2-3-4-5-10-6-7(8)9;1-7-5-3-2-4-6-7;/h2-6H2,1H3,(H,8,9);2-6H,1H2;/q;-1;+1.
What are the key properties of lithium;methanidylbenzene;2-pentoxyacetic acid?
lithium;methanidylbenzene;2-pentoxyacetic acid has a molecular weight of 244.26 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methanidylbenzene;2-pentoxyacetic acid is sourced from PubChem (CID 158678473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).