CID 170843591

C14H18FeO — CID 170843591

IUPAC—
SMILESCC(C)OCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C9H13O.C5H5.Fe/c1-8(2)10-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8H,7H2,1-2H3;1-5H;
InChIKeyPLIBHAYYOCGEQJ-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.43
Rot. Bonds3

About CID 170843591

CID 170843591 (PubChem CID 170843591) has the molecular formula C14H18FeO and a molecular weight of 258.14 g/mol.

Molecular Properties

Compound NameCID 170843591
PubChem CID170843591
Molecular FormulaC14H18FeO
Molecular Weight258.14 g/mol
Exact Mass258.07
IUPAC Name—
SMILESCC(C)OCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C9H13O.C5H5.Fe/c1-8(2)10-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8H,7H2,1-2H3;1-5H;
InChIKeyPLIBHAYYOCGEQJ-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170843591?
The IUPAC name of CID 170843591 (CID 170843591) is not available.
What is the SMILES notation for CID 170843591?
The canonical SMILES for CID 170843591 is CC(C)OCC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 170843591?
The InChIKey is PLIBHAYYOCGEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O.C5H5.Fe/c1-8(2)10-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,8H,7H2,1-2H3;1-5H;.
What are the key properties of CID 170843591?
CID 170843591 has a molecular weight of 258.14 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843591 is sourced from PubChem (CID 170843591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).