CID 11598906

C20H22Co2O9 — CID 11598906

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]C(C)(C)OC/C=C\COC1CCCCO1.[Co].[Co]
InChIInChI=1S/C14H22O3.6CO.2Co/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13;6*1-2;;/h1,7-8,13H,5-6,9-12H2,2-3H3;;;;;;;;/b4-1?,8-7-;;;;;;;;
InChIKeyPCTCABQCTFTLES-IYDZOOJESA-N
MW524.25 g/mol
LogP2.44
Rot. Bonds7

About CID 11598906

CID 11598906 (PubChem CID 11598906) has the molecular formula C20H22Co2O9 and a molecular weight of 524.25 g/mol.

Molecular Properties

Compound NameCID 11598906
PubChem CID11598906
Molecular FormulaC20H22Co2O9
Molecular Weight524.25 g/mol
Exact Mass523.99
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]C(C)(C)OC/C=C\COC1CCCCO1.[Co].[Co]
InChIInChI=1S/C14H22O3.6CO.2Co/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13;6*1-2;;/h1,7-8,13H,5-6,9-12H2,2-3H3;;;;;;;;/b4-1?,8-7-;;;;;;;;
InChIKeyPCTCABQCTFTLES-IYDZOOJESA-N
XLogP2.44
TPSA147.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
2-[(E)-hept-2-en-6-ynoxy]oxane
CID 14728076
(2R)-2-[(E)-pent-2-en-4-ynoxy]oxane
CID 95562312
2-[(E)-hept-2-enoxy]oxane
CID 12861157
(2R)-2-[(E)-5-bromopent-2-enoxy]oxane
CID 125476035
2-[(E)-5-iodopent-2-enoxy]oxane
CID 12871483
2-but-2-enoxyoxolane
CID 86088707
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
2-[(E)-undec-2-en-5-ynoxy]oxane
CID 134976144
2-(8-chlorooct-2-enoxy)oxane
CID 71417540

Frequently Asked Questions

What is the IUPAC name of CID 11598906?
The IUPAC name of CID 11598906 (CID 11598906) is not available.
What is the SMILES notation for CID 11598906?
The canonical SMILES for CID 11598906 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]=[C]C(C)(C)OC/C=C\COC1CCCCO1.[Co].[Co].
What is the InChIKey of CID 11598906?
The InChIKey is PCTCABQCTFTLES-IYDZOOJESA-N. The full InChI is InChI=1S/C14H22O3.6CO.2Co/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13;6*1-2;;/h1,7-8,13H,5-6,9-12H2,2-3H3;;;;;;;;/b4-1?,8-7-;;;;;;;;.
What are the key properties of CID 11598906?
CID 11598906 has a molecular weight of 524.25 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11598906 is sourced from PubChem (CID 11598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).