CID 156588709

C10H11Ca2O5+ — CID 156588709

IUPAC—
SMILESCCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca]
InChIInChI=1S/C10H12O5.2Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h5,11H,2-4H2,1H3,(H,14,15);;/q;;+2/p-1/b9-6-;;
InChIKeyHPMAXTSVACEJTF-MPTFJDTDSA-M
MW291.35 g/mol
LogP-1.12
Rot. Bonds2

About CID 156588709

CID 156588709 (PubChem CID 156588709) has the molecular formula C10H11Ca2O5+ and a molecular weight of 291.35 g/mol.

Molecular Properties

Compound NameCID 156588709
PubChem CID156588709
Molecular FormulaC10H11Ca2O5+
Molecular Weight291.35 g/mol
Exact Mass290.99
IUPAC Name—
SMILESCCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca]
InChIInChI=1S/C10H12O5.2Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h5,11H,2-4H2,1H3,(H,14,15);;/q;;+2/p-1/b9-6-;;
InChIKeyHPMAXTSVACEJTF-MPTFJDTDSA-M
XLogP-1.12
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze CID 156588709 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 156588709?
The IUPAC name of CID 156588709 (CID 156588709) is not available.
What is the SMILES notation for CID 156588709?
The canonical SMILES for CID 156588709 is CCC([O-])=C1C(=O)CC(C(=O)O)CC1=O.[Ca+2].[Ca].
What is the InChIKey of CID 156588709?
The InChIKey is HPMAXTSVACEJTF-MPTFJDTDSA-M. The full InChI is InChI=1S/C10H12O5.2Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;;/h5,11H,2-4H2,1H3,(H,14,15);;/q;;+2/p-1/b9-6-;;.
What are the key properties of CID 156588709?
CID 156588709 has a molecular weight of 291.35 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156588709 is sourced from PubChem (CID 156588709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).