lithium 3-butylbenzoate

C11H13LiO2 — CID 101299949

IUPAClithium 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C11H14O2.Li/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;/h4,6-8H,2-3,5H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyCQMDTTHZBLUWLF-UHFFFAOYSA-M
MW184.16 g/mol
LogP-1.60
Rot. Bonds4

About lithium 3-butylbenzoate

lithium 3-butylbenzoate (PubChem CID 101299949) has the molecular formula C11H13LiO2 and a molecular weight of 184.16 g/mol. Its IUPAC name is lithium 3-butylbenzoate.

Molecular Properties

Compound Namelithium 3-butylbenzoate
PubChem CID101299949
Molecular FormulaC11H13LiO2
Molecular Weight184.16 g/mol
Exact Mass184.11
IUPAC Namelithium 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C11H14O2.Li/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;/h4,6-8H,2-3,5H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyCQMDTTHZBLUWLF-UHFFFAOYSA-M
XLogP-1.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
CID 101317929
CID 101317929
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
calcium (Z)-2-(3-butylphenyl)but-2-enedioate
CID 101315991
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
CID 130220574
3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
CID 101297352
CID 101297352
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
CID 101316028

Frequently Asked Questions

What is the IUPAC name of lithium 3-butylbenzoate?
The IUPAC name of lithium 3-butylbenzoate (CID 101299949) is lithium 3-butylbenzoate.
What is the SMILES notation for lithium 3-butylbenzoate?
The canonical SMILES for lithium 3-butylbenzoate is CCCCc1cccc(C(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 3-butylbenzoate?
The InChIKey is CQMDTTHZBLUWLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O2.Li/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;/h4,6-8H,2-3,5H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 3-butylbenzoate?
lithium 3-butylbenzoate has a molecular weight of 184.16 g/mol, XLogP of -1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-butylbenzoate is sourced from PubChem (CID 101299949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).