CID 134971871

C17H16FeO4 — CID 134971871

IUPAC—
SMILESCC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C12H11O4.C5H5.Fe/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;
InChIKeyJZOCPIPKZMMDKS-UHFFFAOYSA-N
MW340.16 g/mol
LogP2.76
Rot. Bonds1

About CID 134971871

CID 134971871 (PubChem CID 134971871) has the molecular formula C17H16FeO4 and a molecular weight of 340.16 g/mol.

Molecular Properties

Compound NameCID 134971871
PubChem CID134971871
Molecular FormulaC17H16FeO4
Molecular Weight340.16 g/mol
Exact Mass340.04
IUPAC Name—
SMILESCC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C12H11O4.C5H5.Fe/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;
InChIKeyJZOCPIPKZMMDKS-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134971871?
The IUPAC name of CID 134971871 (CID 134971871) is not available.
What is the SMILES notation for CID 134971871?
The canonical SMILES for CID 134971871 is CC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134971871?
The InChIKey is JZOCPIPKZMMDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O4.C5H5.Fe/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7H,1-2H3;1-5H;.
What are the key properties of CID 134971871?
CID 134971871 has a molecular weight of 340.16 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134971871 is sourced from PubChem (CID 134971871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).