CID 131881947

C6H12NaO4 — CID 131881947

IUPAC—
SMILESCC(C)(CO)[C@@H](O)C(=O)O.[Na]
InChIInChI=1S/C6H12O4.Na/c1-6(2,3-7)4(8)5(9)10;/h4,7-8H,3H2,1-2H3,(H,9,10);/t4-;/m0./s1
InChIKeyDWNWJMBEOMMQLC-WCCKRBBISA-N
MW171.15 g/mol
LogP-0.93
Rot. Bonds3

About CID 131881947

CID 131881947 (PubChem CID 131881947) has the molecular formula C6H12NaO4 and a molecular weight of 171.15 g/mol.

Molecular Properties

Compound NameCID 131881947
PubChem CID131881947
Molecular FormulaC6H12NaO4
Molecular Weight171.15 g/mol
Exact Mass171.06
IUPAC Name—
SMILESCC(C)(CO)[C@@H](O)C(=O)O.[Na]
InChIInChI=1S/C6H12O4.Na/c1-6(2,3-7)4(8)5(9)10;/h4,7-8H,3H2,1-2H3,(H,9,10);/t4-;/m0./s1
InChIKeyDWNWJMBEOMMQLC-WCCKRBBISA-N
XLogP-0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 131881947?
The IUPAC name of CID 131881947 (CID 131881947) is not available.
What is the SMILES notation for CID 131881947?
The canonical SMILES for CID 131881947 is CC(C)(CO)[C@@H](O)C(=O)O.[Na].
What is the InChIKey of CID 131881947?
The InChIKey is DWNWJMBEOMMQLC-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12O4.Na/c1-6(2,3-7)4(8)5(9)10;/h4,7-8H,3H2,1-2H3,(H,9,10);/t4-;/m0./s1.
What are the key properties of CID 131881947?
CID 131881947 has a molecular weight of 171.15 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131881947 is sourced from PubChem (CID 131881947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).