lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide

C18H31LiO5 — CID 167654030

IUPAClithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
SMILESC.CC1=CCC(C(=O)O)CC1.COC(=O)C1CC=C(C)CC1.[Li+].[OH-]
InChIInChI=1S/C9H14O2.C8H12O2.CH4.Li.H2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-6-2-4-7(5-3-6)8(9)10;;;/h3,8H,4-6H2,1-2H3;2,7H,3-5H2,1H3,(H,9,10);1H4;;1H2/q;;;+1;/p-1
InChIKeyQZIWBEDIPKTKPP-UHFFFAOYSA-M
MW334.38 g/mol
LogP1.19
Rot. Bonds2

About lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide

lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide (PubChem CID 167654030) has the molecular formula C18H31LiO5 and a molecular weight of 334.38 g/mol. Its IUPAC name is lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
PubChem CID167654030
Molecular FormulaC18H31LiO5
Molecular Weight334.38 g/mol
Exact Mass334.23
IUPAC Namelithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
SMILESC.CC1=CCC(C(=O)O)CC1.COC(=O)C1CC=C(C)CC1.[Li+].[OH-]
InChIInChI=1S/C9H14O2.C8H12O2.CH4.Li.H2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-6-2-4-7(5-3-6)8(9)10;;;/h3,8H,4-6H2,1-2H3;2,7H,3-5H2,1H3,(H,9,10);1H4;;1H2/q;;;+1;/p-1
InChIKeyQZIWBEDIPKTKPP-UHFFFAOYSA-M
XLogP1.19
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
2-methyl-1-(4-methylcyclohex-3-en-1-yl)propan-1-one
CID 89484122
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434

Frequently Asked Questions

What is the IUPAC name of lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide?
The IUPAC name of lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide (CID 167654030) is lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide?
The canonical SMILES for lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide is C.CC1=CCC(C(=O)O)CC1.COC(=O)C1CC=C(C)CC1.[Li+].[OH-].
What is the InChIKey of lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide?
The InChIKey is QZIWBEDIPKTKPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O2.C8H12O2.CH4.Li.H2O/c1-7-3-5-8(6-4-7)9(10)11-2;1-6-2-4-7(5-3-6)8(9)10;;;/h3,8H,4-6H2,1-2H3;2,7H,3-5H2,1H3,(H,9,10);1H4;;1H2/q;;;+1;/p-1.
What are the key properties of lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide?
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide has a molecular weight of 334.38 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide is sourced from PubChem (CID 167654030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).