4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron

C14H18FeO2-6 — CID 11987910

IUPAC4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron
SMILESOCC(O)CC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C9H13O2.C5H5.Fe/c10-7-9(11)6-5-8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/q-1;-5;
InChIKeyNKKCHPAXXNQDMX-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.09
Rot. Bonds4

About 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron

4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron (PubChem CID 11987910) has the molecular formula C14H18FeO2-6 and a molecular weight of 274.14 g/mol. Its IUPAC name is 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron.

Molecular Properties

Compound Name4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron
PubChem CID11987910
Molecular FormulaC14H18FeO2-6
Molecular Weight274.14 g/mol
Exact Mass274.07
IUPAC Name4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron
SMILESOCC(O)CC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C9H13O2.C5H5.Fe/c10-7-9(11)6-5-8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/q-1;-5;
InChIKeyNKKCHPAXXNQDMX-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron?
The IUPAC name of 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron (CID 11987910) is 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron.
What is the SMILES notation for 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron?
The canonical SMILES for 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron is OCC(O)CC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron?
The InChIKey is NKKCHPAXXNQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O2.C5H5.Fe/c10-7-9(11)6-5-8-3-1-2-4-8;1-2-4-5-3-1;/h1-4,9-11H,5-7H2;1-5H;/q-1;-5;.
What are the key properties of 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron?
4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron has a molecular weight of 274.14 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-2,4-dien-1-ylbutane-1,2-diol;cyclopentane;iron is sourced from PubChem (CID 11987910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).