3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)

C26H26Fe2O3 — CID 117064466

IUPAC—
SMILESO=C(CC[C]1[CH][CH][CH][CH]1)OC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe]
InChIInChI=1S/C16H16O3.2C5H5.2Fe/c17-15(11-9-13-5-1-2-6-13)19-16(18)12-10-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-8H,9-12H2;2*1-5H;;
InChIKeyHFIVHNMBVHEMJQ-UHFFFAOYSA-N
MW498.18 g/mol
LogP4.47
Rot. Bonds6

About 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)

3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C) (PubChem CID 117064466) has the molecular formula C26H26Fe2O3 and a molecular weight of 498.18 g/mol.

Molecular Properties

Compound Name3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)
PubChem CID117064466
Molecular FormulaC26H26Fe2O3
Molecular Weight498.18 g/mol
Exact Mass498.06
IUPAC Name—
SMILESO=C(CC[C]1[CH][CH][CH][CH]1)OC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe]
InChIInChI=1S/C16H16O3.2C5H5.2Fe/c17-15(11-9-13-5-1-2-6-13)19-16(18)12-10-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-8H,9-12H2;2*1-5H;;
InChIKeyHFIVHNMBVHEMJQ-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.18
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 10968103
CID 10968103
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
propanoyl 3-phenylpropanoate
CID 19437711
CID 24806934
CID 24806934
CID 10881643
CID 10881643
dipropanoyl butanedioate
CID 146216618
carbamoyl 3-phenylpropanoate
CID 56614916
CID 11984203
CID 11984203
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
(2-phenylacetyl) butanoate
CID 54432060
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219

Frequently Asked Questions

What is the IUPAC name of 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)?
The IUPAC name of 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C) (CID 117064466) is not available.
What is the SMILES notation for 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)?
The canonical SMILES for 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C) is O=C(CC[C]1[CH][CH][CH][CH]1)OC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].[Fe].
What is the InChIKey of 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)?
The InChIKey is HFIVHNMBVHEMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.2C5H5.2Fe/c17-15(11-9-13-5-1-2-6-13)19-16(18)12-10-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-8H,9-12H2;2*1-5H;;.
What are the key properties of 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C)?
3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C) has a molecular weight of 498.18 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Ferrocenylpropionic anhydride, for HPLC derivatization, >=98.0% (C) is sourced from PubChem (CID 117064466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).