carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene

C19H16Co2O8 — CID 11329316

IUPACcarbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
SMILESCCOC(C#Cc1ccccc1)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H16O2.6CO.2Co/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12;6*1-2;;/h5-9,13H,3-4H2,1-2H3;;;;;;;;
InChIKeyOKFVJVJATJFCSX-UHFFFAOYSA-N
MW490.20 g/mol
LogP2.21
Rot. Bonds4

About carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene

carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene (PubChem CID 11329316) has the molecular formula C19H16Co2O8 and a molecular weight of 490.20 g/mol. Its IUPAC name is carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene.

Molecular Properties

Compound Namecarbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
PubChem CID11329316
Molecular FormulaC19H16Co2O8
Molecular Weight490.20 g/mol
Exact Mass489.95
IUPAC Namecarbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
SMILESCCOC(C#Cc1ccccc1)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H16O2.6CO.2Co/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12;6*1-2;;/h5-9,13H,3-4H2,1-2H3;;;;;;;;
InChIKeyOKFVJVJATJFCSX-UHFFFAOYSA-N
XLogP2.21
TPSA137.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
1-(3,3-diethoxyprop-1-ynyl)-4-fluorobenzene
CID 23464829
1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
CID 176563182
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174
carbon monoxide;cobalt;4-phenylbuta-1,3-diynylbenzene;ruthenium
CID 11147470
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
1-ethoxy-4-phenylbut-3-yn-2-amine
CID 130700477
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine
CID 14922189
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
3-fluorohex-1-ynylbenzene
CID 135044273
3-[(3S)-3-(2-chloroethoxy)-3-ethoxyprop-1-ynyl]thiophene
CID 125489124

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene?
The IUPAC name of carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene (CID 11329316) is carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene.
What is the SMILES notation for carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene?
The canonical SMILES for carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene is CCOC(C#Cc1ccccc1)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene?
The InChIKey is OKFVJVJATJFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.6CO.2Co/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12;6*1-2;;/h5-9,13H,3-4H2,1-2H3;;;;;;;;.
What are the key properties of carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene?
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene has a molecular weight of 490.20 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene is sourced from PubChem (CID 11329316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).