[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane

C41H68Fe2O3P2+2 — CID 162272492

IUPAC[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane
SMILESC.C1CCCC1.C1CCCC1.CC(=O)OCC1CCCC1[P+](C)(C)c1ccccc1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe]
InChIInChI=1S/C16H24O2P.C14H20OP.2C5H10.CH4.2Fe/c1-13(17)18-12-14-8-7-11-16(14)19(2,3)15-9-5-4-6-10-15;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;;;/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;1H4;;/q2*+1;;;;;
InChIKeyVHRVVILTMIPBHM-UHFFFAOYSA-N
MW782.63 g/mol
LogP10.81
Rot. Bonds7

About [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane

[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane (PubChem CID 162272492) has the molecular formula C41H68Fe2O3P2+2 and a molecular weight of 782.63 g/mol. Its IUPAC name is [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane.

Molecular Properties

Compound Name[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane
PubChem CID162272492
Molecular FormulaC41H68Fe2O3P2+2
Molecular Weight782.63 g/mol
Exact Mass782.33
IUPAC Name[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane
SMILESC.C1CCCC1.C1CCCC1.CC(=O)OCC1CCCC1[P+](C)(C)c1ccccc1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe]
InChIInChI=1S/C16H24O2P.C14H20OP.2C5H10.CH4.2Fe/c1-13(17)18-12-14-8-7-11-16(14)19(2,3)15-9-5-4-6-10-15;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;;;/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;1H4;;/q2*+1;;;;;
InChIKeyVHRVVILTMIPBHM-UHFFFAOYSA-N
XLogP10.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.63
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
CID 162272017
[2-(hydroxymethyl)cyclopentyl]-dimethyl-phenylphosphanium
CID 90741599
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
(2-benzylazetidin-3-yl)methyl acetate
CID 70493150
[2-[(1R)-1-acetyloxyethyl]cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);dicyclohexylphosphane;[2-[(1R)-1-dicyclohexylphosphanylethyl]cyclopentyl]-dimethyl-phenylphosphanium
CID 91000587
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
CID 102256505
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The IUPAC name of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane (CID 162272492) is [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane.
What is the SMILES notation for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The canonical SMILES for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane is C.C1CCCC1.C1CCCC1.CC(=O)OCC1CCCC1[P+](C)(C)c1ccccc1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe].
What is the InChIKey of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The InChIKey is VHRVVILTMIPBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2P.C14H20OP.2C5H10.CH4.2Fe/c1-13(17)18-12-14-8-7-11-16(14)19(2,3)15-9-5-4-6-10-15;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;;;/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;1H4;;/q2*+1;;;;;.
What are the key properties of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane has a molecular weight of 782.63 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane is sourced from PubChem (CID 162272492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).