barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C10H14BaO4 — CID 158507106

IUPACbarium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.[Ba+2]
InChIInChI=1S/C10H16O4.Ba/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+2/p-2
InChIKeyHKPCLRRNINFGBF-UHFFFAOYSA-L
MW335.55 g/mol
LogP-1.45
Rot. Bonds2

About barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate

barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 158507106) has the molecular formula C10H14BaO4 and a molecular weight of 335.55 g/mol. Its IUPAC name is barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namebarium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID158507106
Molecular FormulaC10H14BaO4
Molecular Weight335.55 g/mol
Exact Mass335.99
IUPAC Namebarium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.[Ba+2]
InChIInChI=1S/C10H16O4.Ba/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+2/p-2
InChIKeyHKPCLRRNINFGBF-UHFFFAOYSA-L
XLogP-1.45
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
cis-(1S,3S)-3-(carboxylatoformyl)-2,2,3-trimethylcyclopentane-1-carboxylate
CID 7054438
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
CID 23674493
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 4675095
trans-(1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 7054090
trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
CID 6940920
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
CID 6940936
cis-(1S,3S)-3-(bromomethyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7053976
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
cis-(1R,3R)-1,2,2-trimethyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentane-1-carboxylate
CID 6920772
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969

Frequently Asked Questions

What is the IUPAC name of barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 158507106) is barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CC1(C(=O)[O-])CCC(C(=O)[O-])C1(C)C.[Ba+2].
What is the InChIKey of barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is HKPCLRRNINFGBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16O4.Ba/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+2/p-2.
What are the key properties of barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 335.55 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 158507106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).