CID 123133976

C6H12CaO6 — CID 123133976

IUPAC—
SMILESCC(O)C(=O)O.CC(O)C(=O)O.[Ca]
InChIInChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);
InChIKeyPHAKCDFFYZFSEV-UHFFFAOYSA-N
MW220.23 g/mol
LogP-1.48
Rot. Bonds2

About CID 123133976

CID 123133976 (PubChem CID 123133976) has the molecular formula C6H12CaO6 and a molecular weight of 220.23 g/mol.

Molecular Properties

Compound NameCID 123133976
PubChem CID123133976
Molecular FormulaC6H12CaO6
Molecular Weight220.23 g/mol
Exact Mass220.03
IUPAC Name—
SMILESCC(O)C(=O)O.CC(O)C(=O)O.[Ca]
InChIInChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);
InChIKeyPHAKCDFFYZFSEV-UHFFFAOYSA-N
XLogP-1.48
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123133976?
The IUPAC name of CID 123133976 (CID 123133976) is not available.
What is the SMILES notation for CID 123133976?
The canonical SMILES for CID 123133976 is CC(O)C(=O)O.CC(O)C(=O)O.[Ca].
What is the InChIKey of CID 123133976?
The InChIKey is PHAKCDFFYZFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);.
What are the key properties of CID 123133976?
CID 123133976 has a molecular weight of 220.23 g/mol, XLogP of -1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123133976 is sourced from PubChem (CID 123133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).