tris(butyl 3-oxobutanoate);iron(3+)

C24H39FeO9 — CID 175088782

IUPACtris(butyl 3-oxobutanoate);iron(3+)
SMILES[CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[Fe+3]
InChIInChI=1S/3C8H13O3.Fe/c3*1-3-4-5-11-8(10)6-7(2)9;/h3*1,3-6H2,2H3;/q3*-1;+3
InChIKeyWZHPKKFIAOZPCX-UHFFFAOYSA-N
MW527.41 g/mol
LogP3.37
Rot. Bonds15

About tris(butyl 3-oxobutanoate);iron(3+)

tris(butyl 3-oxobutanoate);iron(3+) (PubChem CID 175088782) has the molecular formula C24H39FeO9 and a molecular weight of 527.41 g/mol. Its IUPAC name is tris(butyl 3-oxobutanoate);iron(3+).

Molecular Properties

Compound Nametris(butyl 3-oxobutanoate);iron(3+)
PubChem CID175088782
Molecular FormulaC24H39FeO9
Molecular Weight527.41 g/mol
Exact Mass527.19
IUPAC Nametris(butyl 3-oxobutanoate);iron(3+)
SMILES[CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[Fe+3]
InChIInChI=1S/3C8H13O3.Fe/c3*1-3-4-5-11-8(10)6-7(2)9;/h3*1,3-6H2,2H3;/q3*-1;+3
InChIKeyWZHPKKFIAOZPCX-UHFFFAOYSA-N
XLogP3.37
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
3-chloropropyl 3-oxobutanoate
CID 10511540
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
CID 157257666
CID 157257666
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
4-(diethylamino)butyl 3-oxobutanoate
CID 150051023

Frequently Asked Questions

What is the IUPAC name of tris(butyl 3-oxobutanoate);iron(3+)?
The IUPAC name of tris(butyl 3-oxobutanoate);iron(3+) (CID 175088782) is tris(butyl 3-oxobutanoate);iron(3+).
What is the SMILES notation for tris(butyl 3-oxobutanoate);iron(3+)?
The canonical SMILES for tris(butyl 3-oxobutanoate);iron(3+) is [CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[CH2-]CCCOC(=O)CC(C)=O.[Fe+3].
What is the InChIKey of tris(butyl 3-oxobutanoate);iron(3+)?
The InChIKey is WZHPKKFIAOZPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H13O3.Fe/c3*1-3-4-5-11-8(10)6-7(2)9;/h3*1,3-6H2,2H3;/q3*-1;+3.
What are the key properties of tris(butyl 3-oxobutanoate);iron(3+)?
tris(butyl 3-oxobutanoate);iron(3+) has a molecular weight of 527.41 g/mol, XLogP of 3.37, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butyl 3-oxobutanoate);iron(3+) is sourced from PubChem (CID 175088782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).