CID 87436965

C10H12CaO11 — CID 87436965

IUPAC—
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca]
InChIInChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/b;2-1-;
InChIKeyRQILGQBRTUXAEE-FJOGWHKWSA-N
MW348.27 g/mol
LogP-1.92
Rot. Bonds7

About CID 87436965

CID 87436965 (PubChem CID 87436965) has the molecular formula C10H12CaO11 and a molecular weight of 348.27 g/mol.

Molecular Properties

Compound NameCID 87436965
PubChem CID87436965
Molecular FormulaC10H12CaO11
Molecular Weight348.27 g/mol
Exact Mass348.00
IUPAC Name—
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca]
InChIInChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/b;2-1-;
InChIKeyRQILGQBRTUXAEE-FJOGWHKWSA-N
XLogP-1.92
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87436965?
The IUPAC name of CID 87436965 (CID 87436965) is not available.
What is the SMILES notation for CID 87436965?
The canonical SMILES for CID 87436965 is O=C(O)/C=C\C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca].
What is the InChIKey of CID 87436965?
The InChIKey is RQILGQBRTUXAEE-FJOGWHKWSA-N. The full InChI is InChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/b;2-1-;.
What are the key properties of CID 87436965?
CID 87436965 has a molecular weight of 348.27 g/mol, XLogP of -1.92, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87436965 is sourced from PubChem (CID 87436965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).