bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron

C18H24FeO2 — CID 171392794

IUPACbis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron
SMILESCCC1=CC=C/C1=C(\C)O.CCC1=CC=C/C1=C(\C)O.[Fe]
InChIInChI=1S/2C9H12O.Fe/c2*1-3-8-5-4-6-9(8)7(2)10;/h2*4-6,10H,3H2,1-2H3;/b2*9-7-;
InChIKeyFHXCVXVPRHXNPA-LHSHWCRNSA-N
MW328.23 g/mol
LogP5.45
Rot. Bonds2

About bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron

bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron (PubChem CID 171392794) has the molecular formula C18H24FeO2 and a molecular weight of 328.23 g/mol. Its IUPAC name is bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron.

Molecular Properties

Compound Namebis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron
PubChem CID171392794
Molecular FormulaC18H24FeO2
Molecular Weight328.23 g/mol
Exact Mass328.11
IUPAC Namebis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron
SMILESCCC1=CC=C/C1=C(\C)O.CCC1=CC=C/C1=C(\C)O.[Fe]
InChIInChI=1S/2C9H12O.Fe/c2*1-3-8-5-4-6-9(8)7(2)10;/h2*4-6,10H,3H2,1-2H3;/b2*9-7-;
InChIKeyFHXCVXVPRHXNPA-LHSHWCRNSA-N
XLogP5.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.23
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron?
The IUPAC name of bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron (CID 171392794) is bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron.
What is the SMILES notation for bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron?
The canonical SMILES for bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron is CCC1=CC=C/C1=C(\C)O.CCC1=CC=C/C1=C(\C)O.[Fe].
What is the InChIKey of bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron?
The InChIKey is FHXCVXVPRHXNPA-LHSHWCRNSA-N. The full InChI is InChI=1S/2C9H12O.Fe/c2*1-3-8-5-4-6-9(8)7(2)10;/h2*4-6,10H,3H2,1-2H3;/b2*9-7-;.
What are the key properties of bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron?
bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron has a molecular weight of 328.23 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z)-1-(2-ethylcyclopenta-2,4-dien-1-ylidene)ethanol);iron is sourced from PubChem (CID 171392794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).