5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron

C14H16Fe-6 — CID 175300525

IUPAC5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron
SMILESC=CC(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C9H11.C5H5.Fe/c1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8H,1H2,2H3;1-5H;/q-1;-5;
InChIKeyBTBAFJUEPWYOPX-UHFFFAOYSA-N
MW240.13 g/mol
LogP4.10
Rot. Bonds2

About 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron

5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron (PubChem CID 175300525) has the molecular formula C14H16Fe-6 and a molecular weight of 240.13 g/mol. Its IUPAC name is 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron.

Molecular Properties

Compound Name5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron
PubChem CID175300525
Molecular FormulaC14H16Fe-6
Molecular Weight240.13 g/mol
Exact Mass240.06
IUPAC Name5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron
SMILESC=CC(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C9H11.C5H5.Fe/c1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8H,1H2,2H3;1-5H;/q-1;-5;
InChIKeyBTBAFJUEPWYOPX-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-propan-2-ylcyclopenta-1,3-diene;propan-2-ylcyclopentane;ruthenium
CID 173046462
1-cyclopenta-2,4-dien-1-ylethyl(diphenyl)phosphane;cyclopentane;iron
CID 87995622
cyclopentane;iron;5-penta-2,4-dien-2-ylcyclopenta-1,3-diene
CID 173282363
1-cyclopenta-2,4-dien-1-ylpropan-2-ylsilane;cyclopentane;iron
CID 173174965
cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate
CID 88519754
3,4-dimethylhexa-1,5-diene
CID 521244
2-cyclopenta-2,4-dien-1-yl-N,N-di(propan-2-yl)prop-2-en-1-amine;cyclopentane;iron
CID 175105040
cyclopentane;iron;5-methylcyclopenta-1,3-diene;trimethylsilane
CID 174670770
potassium 5-[(2R)-1-methoxypropan-2-yl]cyclopenta-1,3-diene
CID 135046538
(5Z)-3-fluoro-4-methylhepta-1,5-diene
CID 143849032
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanol;iron(2+)
CID 15242028
cyclopentane;iron;5-(2-methylprop-2-enyl)cyclopenta-1,3-diene
CID 175459313

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron?
The IUPAC name of 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron (CID 175300525) is 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron.
What is the SMILES notation for 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron?
The canonical SMILES for 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron is C=CC(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron?
The InChIKey is BTBAFJUEPWYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.C5H5.Fe/c1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h3-8H,1H2,2H3;1-5H;/q-1;-5;.
What are the key properties of 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron?
5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron has a molecular weight of 240.13 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-ylcyclopenta-1,3-diene;cyclopentane;iron is sourced from PubChem (CID 175300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).