cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one

C46H78FeO2-6 — CID 174342086

IUPACcyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc[c-]1C(=O)CCCCCCCCCCCCCCCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C41H73O2.C5H5.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(42)38-34-33-35-39(38)41(43)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-5-3-1;/h33-35H,3-32,36-37H2,1-2H3;1-5H;/q-1;-5;
InChIKeyPFSFVAYOVRVVCR-UHFFFAOYSA-N
MW718.97 g/mol
LogP15.70
Rot. Bonds34

About cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one

cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one (PubChem CID 174342086) has the molecular formula C46H78FeO2-6 and a molecular weight of 718.97 g/mol. Its IUPAC name is cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one.

Molecular Properties

Compound Namecyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one
PubChem CID174342086
Molecular FormulaC46H78FeO2-6
Molecular Weight718.97 g/mol
Exact Mass718.54
IUPAC Namecyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc[c-]1C(=O)CCCCCCCCCCCCCCCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C41H73O2.C5H5.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(42)38-34-33-35-39(38)41(43)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-5-3-1;/h33-35H,3-32,36-37H2,1-2H3;1-5H;/q-1;-5;
InChIKeyPFSFVAYOVRVVCR-UHFFFAOYSA-N
XLogP15.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one?
The IUPAC name of cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one (CID 174342086) is cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one.
What is the SMILES notation for cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one?
The canonical SMILES for cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1ccc[c-]1C(=O)CCCCCCCCCCCCCCCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one?
The InChIKey is PFSFVAYOVRVVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73O2.C5H5.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(42)38-34-33-35-39(38)41(43)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-4-5-3-1;/h33-35H,3-32,36-37H2,1-2H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one?
cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one has a molecular weight of 718.97 g/mol, XLogP of 15.70, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;iron;1-(2-octadecanoylcyclopenta-2,4-dien-1-yl)octadecan-1-one is sourced from PubChem (CID 174342086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).