CID 139213735

C17H16FeO4 — CID 139213735

IUPAC—
SMILESCC1(C)OC(=O)C(C=C2C=CC=C2)=C([O-])O1.[CH]1[CH][CH-]C=C1.[Fe+2]
InChIInChI=1S/C12H12O4.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;/h3-7,13H,1-2H3;1-5H;/q;-1;+2/p-1
InChIKeyMGRSNBXPJZJXSG-UHFFFAOYSA-M
MW340.16 g/mol
LogP2.09
Rot. Bonds1

About CID 139213735

CID 139213735 (PubChem CID 139213735) has the molecular formula C17H16FeO4 and a molecular weight of 340.16 g/mol.

Molecular Properties

Compound NameCID 139213735
PubChem CID139213735
Molecular FormulaC17H16FeO4
Molecular Weight340.16 g/mol
Exact Mass340.04
IUPAC Name—
SMILESCC1(C)OC(=O)C(C=C2C=CC=C2)=C([O-])O1.[CH]1[CH][CH-]C=C1.[Fe+2]
InChIInChI=1S/C12H12O4.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;/h3-7,13H,1-2H3;1-5H;/q;-1;+2/p-1
InChIKeyMGRSNBXPJZJXSG-UHFFFAOYSA-M
XLogP2.09
TPSA58.59 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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139213735?
The IUPAC name of CID 139213735 (CID 139213735) is not available.
What is the SMILES notation for CID 139213735?
The canonical SMILES for CID 139213735 is CC1(C)OC(=O)C(C=C2C=CC=C2)=C([O-])O1.[CH]1[CH][CH-]C=C1.[Fe+2].
What is the InChIKey of CID 139213735?
The InChIKey is MGRSNBXPJZJXSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O4.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;/h3-7,13H,1-2H3;1-5H;/q;-1;+2/p-1.
What are the key properties of CID 139213735?
CID 139213735 has a molecular weight of 340.16 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139213735 is sourced from PubChem (CID 139213735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).