tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate

C9H6Na4O8 — CID 101297778

IUPACtetrasodium;cyclopentane-1,1,2,3-tetracarboxylate
SMILESO=C([O-])C1CCC(C(=O)[O-])(C(=O)[O-])C1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H10O8.4Na/c10-5(11)3-1-2-9(7(14)15,8(16)17)4(3)6(12)13;;;;/h3-4H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4
InChIKeyBXDCAYFXZRPJGA-UHFFFAOYSA-J
MW334.10 g/mol
LogP-17.99
Rot. Bonds4

About tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate

tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate (PubChem CID 101297778) has the molecular formula C9H6Na4O8 and a molecular weight of 334.10 g/mol. Its IUPAC name is tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate.

Molecular Properties

Compound Nametetrasodium;cyclopentane-1,1,2,3-tetracarboxylate
PubChem CID101297778
Molecular FormulaC9H6Na4O8
Molecular Weight334.10 g/mol
Exact Mass333.97
IUPAC Nametetrasodium;cyclopentane-1,1,2,3-tetracarboxylate
SMILESO=C([O-])C1CCC(C(=O)[O-])(C(=O)[O-])C1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H10O8.4Na/c10-5(11)3-1-2-9(7(14)15,8(16)17)4(3)6(12)13;;;;/h3-4H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4
InChIKeyBXDCAYFXZRPJGA-UHFFFAOYSA-J
XLogP-17.99
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 5-17.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrapotassium;cyclopentane-1,1,2,3-tetracarboxylate
CID 101297779
hexapotassium;cyclopentane-1,1,2,2,3,4-hexacarboxylate
CID 101297816
(2R)-cyclopropane-1,1,2-tricarboxylate
CID 6923149
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
CID 67083304
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
sodium 2-hydroxycyclohexane-1-carboxylate
CID 24837048
trisodium;cyclopropanecarboxylate
CID 141381064
aluminum;cyclohexane-1,2-dicarboxylate;hydroxide
CID 90236478
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23686973

Frequently Asked Questions

What is the IUPAC name of tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate?
The IUPAC name of tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate (CID 101297778) is tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate.
What is the SMILES notation for tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate?
The canonical SMILES for tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate is O=C([O-])C1CCC(C(=O)[O-])(C(=O)[O-])C1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate?
The InChIKey is BXDCAYFXZRPJGA-UHFFFAOYSA-J. The full InChI is InChI=1S/C9H10O8.4Na/c10-5(11)3-1-2-9(7(14)15,8(16)17)4(3)6(12)13;;;;/h3-4H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate?
tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate has a molecular weight of 334.10 g/mol, XLogP of -17.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;cyclopentane-1,1,2,3-tetracarboxylate is sourced from PubChem (CID 101297778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).