2-ethylhexanoic acid;iron;propan-2-ol

C11H24FeO3 — CID 121233721

IUPAC2-ethylhexanoic acid;iron;propan-2-ol
SMILESCC(C)O.CCCCC(CC)C(=O)O.[Fe]
InChIInChI=1S/C8H16O2.C3H8O.Fe/c1-3-5-6-7(4-2)8(9)10;1-3(2)4;/h7H,3-6H2,1-2H3,(H,9,10);3-4H,1-2H3;
InChIKeyVRCGRDMZKVCBSY-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.67
Rot. Bonds5

About 2-ethylhexanoic acid;iron;propan-2-ol

2-ethylhexanoic acid;iron;propan-2-ol (PubChem CID 121233721) has the molecular formula C11H24FeO3 and a molecular weight of 260.15 g/mol. Its IUPAC name is 2-ethylhexanoic acid;iron;propan-2-ol.

Molecular Properties

Compound Name2-ethylhexanoic acid;iron;propan-2-ol
PubChem CID121233721
Molecular FormulaC11H24FeO3
Molecular Weight260.15 g/mol
Exact Mass260.11
IUPAC Name2-ethylhexanoic acid;iron;propan-2-ol
SMILESCC(C)O.CCCCC(CC)C(=O)O.[Fe]
InChIInChI=1S/C8H16O2.C3H8O.Fe/c1-3-5-6-7(4-2)8(9)10;1-3(2)4;/h7H,3-6H2,1-2H3,(H,9,10);3-4H,1-2H3;
InChIKeyVRCGRDMZKVCBSY-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexanoic Acid
CID 8697
Mono(2-ethylhexyl) adipate
CID 20342
(2S)-2-ethylhexanoic acid
CID 135309
Hexanoic acid, 3-propyl-
CID 212838
4-Hydroxyvalproic acid
CID 134467
5-Hydroxyvalproic acid
CID 135244
(-)-2-Ethylhexanoic acid
CID 78052
Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester
CID 23497921
6-(2-Ethyl-5-hydroxy-hexoxy)-6-oxo-hexanoic acid
CID 154455
Hexanoic acid, 2-ethyl-, iron(2+) iron(3+) salt (1:?:?)
CID 109216
3-Hydroxyvalproic acid
CID 134459
3-Ethyl-2-hydroxyheptanoic acid
CID 44788

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoic acid;iron;propan-2-ol?
The IUPAC name of 2-ethylhexanoic acid;iron;propan-2-ol (CID 121233721) is 2-ethylhexanoic acid;iron;propan-2-ol.
What is the SMILES notation for 2-ethylhexanoic acid;iron;propan-2-ol?
The canonical SMILES for 2-ethylhexanoic acid;iron;propan-2-ol is CC(C)O.CCCCC(CC)C(=O)O.[Fe].
What is the InChIKey of 2-ethylhexanoic acid;iron;propan-2-ol?
The InChIKey is VRCGRDMZKVCBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C3H8O.Fe/c1-3-5-6-7(4-2)8(9)10;1-3(2)4;/h7H,3-6H2,1-2H3,(H,9,10);3-4H,1-2H3;.
What are the key properties of 2-ethylhexanoic acid;iron;propan-2-ol?
2-ethylhexanoic acid;iron;propan-2-ol has a molecular weight of 260.15 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoic acid;iron;propan-2-ol is sourced from PubChem (CID 121233721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).