CID 135078706

C18H18FeO4 — CID 135078706

IUPAC—
SMILESC=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C13H13O4.C5H5.Fe/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10;1-2-4-5-3-1;/h3-6H,1,7-8H2,2H3;1-5H;
InChIKeyVPBOKTKPASKARF-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.66
Rot. Bonds2

About CID 135078706

CID 135078706 (PubChem CID 135078706) has the molecular formula C18H18FeO4 and a molecular weight of 354.18 g/mol.

Molecular Properties

Compound NameCID 135078706
PubChem CID135078706
Molecular FormulaC18H18FeO4
Molecular Weight354.18 g/mol
Exact Mass354.06
IUPAC Name—
SMILESC=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C13H13O4.C5H5.Fe/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10;1-2-4-5-3-1;/h3-6H,1,7-8H2,2H3;1-5H;
InChIKeyVPBOKTKPASKARF-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10516992
Bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 141410118
[(2E)-2-ethenylpenta-2,4-dienyl] 3-ethyloxane-3-carboxylate
CID 145681191
Diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10755469
CID 44604173
CID 44604173
diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
CID 102311245

Frequently Asked Questions

What is the IUPAC name of CID 135078706?
The IUPAC name of CID 135078706 (CID 135078706) is not available.
What is the SMILES notation for CID 135078706?
The canonical SMILES for CID 135078706 is C=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 135078706?
The InChIKey is VPBOKTKPASKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O4.C5H5.Fe/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10;1-2-4-5-3-1;/h3-6H,1,7-8H2,2H3;1-5H;.
What are the key properties of CID 135078706?
CID 135078706 has a molecular weight of 354.18 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135078706 is sourced from PubChem (CID 135078706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).