tert-butyl acetate;iron

C6H12FeO2 — CID 174907269

IUPACtert-butyl acetate;iron
SMILESCC(=O)OC(C)(C)C.[Fe]
InChIInChI=1S/C6H12O2.Fe/c1-5(7)8-6(2,3)4;/h1-4H3;
InChIKeyLBMCBNRSNKUDRR-UHFFFAOYSA-N
MW172.00 g/mol
LogP1.35
Rot. Bonds

About tert-butyl acetate;iron

tert-butyl acetate;iron (PubChem CID 174907269) has the molecular formula C6H12FeO2 and a molecular weight of 172.00 g/mol. Its IUPAC name is tert-butyl acetate;iron.

Molecular Properties

Compound Nametert-butyl acetate;iron
PubChem CID174907269
Molecular FormulaC6H12FeO2
Molecular Weight172.00 g/mol
Exact Mass172.02
IUPAC Nametert-butyl acetate;iron
SMILESCC(=O)OC(C)(C)C.[Fe]
InChIInChI=1S/C6H12O2.Fe/c1-5(7)8-6(2,3)4;/h1-4H3;
InChIKeyLBMCBNRSNKUDRR-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.00
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl acetate
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CID 22391906
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tert-butyl acetate;cyclopropanamine
CID 174763638
tert-butyl acetate;oxolane
CID 174954006
tert-butyl acetate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157252983
bis(tert-butyl acetate);methanamine;methane;nitromethane
CID 160786443
benzoic acid;tert-butyl acetate
CID 143820890
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,1-diaminoethyl acetate
CID 87732493

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;iron?
The IUPAC name of tert-butyl acetate;iron (CID 174907269) is tert-butyl acetate;iron.
What is the SMILES notation for tert-butyl acetate;iron?
The canonical SMILES for tert-butyl acetate;iron is CC(=O)OC(C)(C)C.[Fe].
What is the InChIKey of tert-butyl acetate;iron?
The InChIKey is LBMCBNRSNKUDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Fe/c1-5(7)8-6(2,3)4;/h1-4H3;.
What are the key properties of tert-butyl acetate;iron?
tert-butyl acetate;iron has a molecular weight of 172.00 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;iron is sourced from PubChem (CID 174907269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).