cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate

C26H49FeNO4 — CID 162288982

IUPACcyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
SMILESC1CCCC1.CCC(C)(CC(CC(C)C(=O)N(C)C)C1CCCC1)C(=O)OCCOC.[Fe]
InChIInChI=1S/C21H39NO4.C5H10.Fe/c1-7-21(3,20(24)26-13-12-25-6)15-18(17-10-8-9-11-17)14-16(2)19(23)22(4)5;1-2-4-5-3-1;/h16-18H,7-15H2,1-6H3;1-5H2;
InChIKeyBOABXVAVYGHCFR-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.85
Rot. Bonds11

About cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate

cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate (PubChem CID 162288982) has the molecular formula C26H49FeNO4 and a molecular weight of 495.53 g/mol. Its IUPAC name is cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate.

Molecular Properties

Compound Namecyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
PubChem CID162288982
Molecular FormulaC26H49FeNO4
Molecular Weight495.53 g/mol
Exact Mass495.30
IUPAC Namecyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
SMILESC1CCCC1.CCC(C)(CC(CC(C)C(=O)N(C)C)C1CCCC1)C(=O)OCCOC.[Fe]
InChIInChI=1S/C21H39NO4.C5H10.Fe/c1-7-21(3,20(24)26-13-12-25-6)15-18(17-10-8-9-11-17)14-16(2)19(23)22(4)5;1-2-4-5-3-1;/h16-18H,7-15H2,1-6H3;1-5H2;
InChIKeyBOABXVAVYGHCFR-UHFFFAOYSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;4-cyclopentyl-N,N,2-trimethylhexanamide;iron
CID 162289265
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
5-cyclopentyl-3-N-[[[5-(dimethylamino)-2,4-dimethyl-5-oxopentanoyl]amino]methyl]-1-N,1-N,7-N,7-N,1-pentamethyloctane-1,3,7-tricarboxamide
CID 154591655
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22085921
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
(2R,3R)-3-cyclohexyl-3-hydroxy-N,N,2-trimethylpropanamide
CID 14930114
2-methoxyethyl N-(1-cyclohexylethyl)-N-hexylcarbamate
CID 140516614

Frequently Asked Questions

What is the IUPAC name of cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate?
The IUPAC name of cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate (CID 162288982) is cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate.
What is the SMILES notation for cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate?
The canonical SMILES for cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate is C1CCCC1.CCC(C)(CC(CC(C)C(=O)N(C)C)C1CCCC1)C(=O)OCCOC.[Fe].
What is the InChIKey of cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate?
The InChIKey is BOABXVAVYGHCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4.C5H10.Fe/c1-7-21(3,20(24)26-13-12-25-6)15-18(17-10-8-9-11-17)14-16(2)19(23)22(4)5;1-2-4-5-3-1;/h16-18H,7-15H2,1-6H3;1-5H2;.
What are the key properties of cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate?
cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate has a molecular weight of 495.53 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate is sourced from PubChem (CID 162288982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).