lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid

C31H35LiO5 — CID 158976958

IUPAClithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid
SMILESCCCCc1c(C(=O)O)ccc2ccccc12.COc1c(C(=O)O)ccc2ccccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C15H16O2.C12H10O3.C4H9.Li/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)15(16)17;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-3-4-2;/h4-6,8-10H,2-3,7H2,1H3,(H,16,17);2-7H,1H3,(H,13,14);1,3-4H2,2H3;/q;;-1;+1
InChIKeySMUWEZPCUYHNON-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.05
Rot. Bonds7

About lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid

lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid (PubChem CID 158976958) has the molecular formula C31H35LiO5 and a molecular weight of 494.56 g/mol. Its IUPAC name is lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Namelithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid
PubChem CID158976958
Molecular FormulaC31H35LiO5
Molecular Weight494.56 g/mol
Exact Mass494.26
IUPAC Namelithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid
SMILESCCCCc1c(C(=O)O)ccc2ccccc12.COc1c(C(=O)O)ccc2ccccc12.[CH2-]CCC.[Li+]
InChIInChI=1S/C15H16O2.C12H10O3.C4H9.Li/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)15(16)17;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-3-4-2;/h4-6,8-10H,2-3,7H2,1H3,(H,16,17);2-7H,1H3,(H,13,14);1,3-4H2,2H3;/q;;-1;+1
InChIKeySMUWEZPCUYHNON-UHFFFAOYSA-N
XLogP5.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
lithium;benzene;1-methoxynaphthalene-2-carboxylic acid;1-phenylnaphthalene-2-carboxylic acid
CID 159001205
3,4-dibutylnaphthalene-1,2-dicarboxylic acid
CID 19809825
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
2-methoxy-3-pentylbenzoic acid
CID 67238338
butane;copper(1+);phthalic acid
CID 126743999

Frequently Asked Questions

What is the IUPAC name of lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid?
The IUPAC name of lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid (CID 158976958) is lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid?
The canonical SMILES for lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid is CCCCc1c(C(=O)O)ccc2ccccc12.COc1c(C(=O)O)ccc2ccccc12.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid?
The InChIKey is SMUWEZPCUYHNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C12H10O3.C4H9.Li/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)15(16)17;1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14;1-3-4-2;/h4-6,8-10H,2-3,7H2,1H3,(H,16,17);2-7H,1H3,(H,13,14);1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid?
lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;1-butylnaphthalene-2-carboxylic acid;1-methoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 158976958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).