CID 175974408

C9H10MgO3 — CID 175974408

IUPAC—
SMILESCC1=CCCC2C(=O)OC(=O)C12.[Mg]
InChIInChI=1S/C9H10O3.Mg/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;/h3,6-7H,2,4H2,1H3;
InChIKeyFQYJXJYVLUIRBU-UHFFFAOYSA-N
MW190.48 g/mol
LogP0.66
Rot. Bonds

About CID 175974408

CID 175974408 (PubChem CID 175974408) has the molecular formula C9H10MgO3 and a molecular weight of 190.48 g/mol.

Molecular Properties

Compound NameCID 175974408
PubChem CID175974408
Molecular FormulaC9H10MgO3
Molecular Weight190.48 g/mol
Exact Mass190.05
IUPAC Name—
SMILESCC1=CCCC2C(=O)OC(=O)C12.[Mg]
InChIInChI=1S/C9H10O3.Mg/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;/h3,6-7H,2,4H2,1H3;
InChIKeyFQYJXJYVLUIRBU-UHFFFAOYSA-N
XLogP0.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.48
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
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(4aS,8aS)-5-methyl-2,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-one
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(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of CID 175974408?
The IUPAC name of CID 175974408 (CID 175974408) is not available.
What is the SMILES notation for CID 175974408?
The canonical SMILES for CID 175974408 is CC1=CCCC2C(=O)OC(=O)C12.[Mg].
What is the InChIKey of CID 175974408?
The InChIKey is FQYJXJYVLUIRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.Mg/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;/h3,6-7H,2,4H2,1H3;.
What are the key properties of CID 175974408?
CID 175974408 has a molecular weight of 190.48 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175974408 is sourced from PubChem (CID 175974408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).