CID 134876511

C20H22FeO3 — CID 134876511

IUPAC—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;
InChIKeyDVRAGQNFWJFMHM-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.98
Rot. Bonds4

About CID 134876511

CID 134876511 (PubChem CID 134876511) has the molecular formula C20H22FeO3 and a molecular weight of 366.24 g/mol.

Molecular Properties

Compound NameCID 134876511
PubChem CID134876511
Molecular FormulaC20H22FeO3
Molecular Weight366.24 g/mol
Exact Mass366.09
IUPAC Name—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;
InChIKeyDVRAGQNFWJFMHM-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134876511?
The IUPAC name of CID 134876511 (CID 134876511) is not available.
What is the SMILES notation for CID 134876511?
The canonical SMILES for CID 134876511 is C=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134876511?
The InChIKey is DVRAGQNFWJFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3.C5H5.Fe/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4;1-2-4-5-3-1;/h5-8,10,17H,1H2,2-4H3;1-5H;.
What are the key properties of CID 134876511?
CID 134876511 has a molecular weight of 366.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134876511 is sourced from PubChem (CID 134876511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).