iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)

C36H68FeO6 — CID 153323059

IUPACiron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O.CCCCCCCCC1OC1CCCCCCCC(=O)O.[Fe]
InChIInChI=1S/2C18H34O3.Fe/c2*1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);
InChIKeyOHSHQQFRWLTGAG-UHFFFAOYSA-N
MW652.78 g/mol
LogP10.64
Rot. Bonds30

About iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)

iron;bis(8-(3-octyloxiran-2-yl)octanoic acid) (PubChem CID 153323059) has the molecular formula C36H68FeO6 and a molecular weight of 652.78 g/mol. Its IUPAC name is iron;bis(8-(3-octyloxiran-2-yl)octanoic acid).

Molecular Properties

Compound Nameiron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
PubChem CID153323059
Molecular FormulaC36H68FeO6
Molecular Weight652.78 g/mol
Exact Mass652.44
IUPAC Nameiron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)O.CCCCCCCCC1OC1CCCCCCCC(=O)O.[Fe]
InChIInChI=1S/2C18H34O3.Fe/c2*1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);
InChIKeyOHSHQQFRWLTGAG-UHFFFAOYSA-N
XLogP10.64
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
tetrakis(heptanoic acid);iron
CID 163272777
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
CID 54531231

Frequently Asked Questions

What is the IUPAC name of iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)?
The IUPAC name of iron;bis(8-(3-octyloxiran-2-yl)octanoic acid) (CID 153323059) is iron;bis(8-(3-octyloxiran-2-yl)octanoic acid).
What is the SMILES notation for iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)?
The canonical SMILES for iron;bis(8-(3-octyloxiran-2-yl)octanoic acid) is CCCCCCCCC1OC1CCCCCCCC(=O)O.CCCCCCCCC1OC1CCCCCCCC(=O)O.[Fe].
What is the InChIKey of iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)?
The InChIKey is OHSHQQFRWLTGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H34O3.Fe/c2*1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);.
What are the key properties of iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)?
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid) has a molecular weight of 652.78 g/mol, XLogP of 10.64, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(8-(3-octyloxiran-2-yl)octanoic acid) is sourced from PubChem (CID 153323059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).