carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one

C21H25FeO7+ — CID 23232555

IUPACcarbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one
SMILESC[C@H](CCCC(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C18H25O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,9-10,16H,5-8,11-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1
InChIKeyZDIQAUJXMBFTCQ-XIYRCBLHSA-N
MW445.27 g/mol
LogP3.47
Rot. Bonds13

About carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one

carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one (PubChem CID 23232555) has the molecular formula C21H25FeO7+ and a molecular weight of 445.27 g/mol. Its IUPAC name is carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one.

Molecular Properties

Compound Namecarbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one
PubChem CID23232555
Molecular FormulaC21H25FeO7+
Molecular Weight445.27 g/mol
Exact Mass445.09
IUPAC Namecarbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one
SMILESC[C@H](CCCC(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2]
InChIInChI=1S/C18H25O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,9-10,16H,5-8,11-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1
InChIKeyZDIQAUJXMBFTCQ-XIYRCBLHSA-N
XLogP3.47
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11419351
CID 11419351
CID 162408716
CID 162408716
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
CID 135042335
methyl 8-phenylmethoxyoctanoate
CID 562206
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one?
The IUPAC name of carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one (CID 23232555) is carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one.
What is the SMILES notation for carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one?
The canonical SMILES for carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one is C[C@H](CCCC(=O)CCCCOCc1ccccc1)O[C-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].
What is the InChIKey of carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one?
The InChIKey is ZDIQAUJXMBFTCQ-XIYRCBLHSA-N. The full InChI is InChI=1S/C18H25O4.3CO.Fe/c1-16(22-15-19)8-7-12-18(20)11-5-6-13-21-14-17-9-3-2-4-10-17;3*1-2;/h2-4,9-10,16H,5-8,11-14H2,1H3;;;;/q-1;;;;+2/t16-;;;;/m1..../s1.
What are the key properties of carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one?
carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one has a molecular weight of 445.27 g/mol, XLogP of 3.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron(2+);(9R)-9-(oxomethoxy)-1-phenylmethoxydecan-5-one is sourced from PubChem (CID 23232555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).