[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt

C19H16Co2O10 — CID 11386866

IUPAC[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
SMILESC=CC[C@H](C#C[C@H](C=C)OC(C)=O)OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H16O4.6CO.2Co/c1-5-7-13(17-11(4)15)9-8-12(6-2)16-10(3)14;6*1-2;;/h5-6,12-13H,1-2,7H2,3-4H3;;;;;;;;/t12-,13+;;;;;;;;/m0......../s1
InChIKeyZHKGAONKEROHOB-LOBCFUQESA-N
MW522.19 g/mol
LogP1.39
Rot. Bonds5

About [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt

[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt (PubChem CID 11386866) has the molecular formula C19H16Co2O10 and a molecular weight of 522.19 g/mol. Its IUPAC name is [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt.

Molecular Properties

Compound Name[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
PubChem CID11386866
Molecular FormulaC19H16Co2O10
Molecular Weight522.19 g/mol
Exact Mass521.94
IUPAC Name[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
SMILESC=CC[C@H](C#C[C@H](C=C)OC(C)=O)OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C13H16O4.6CO.2Co/c1-5-7-13(17-11(4)15)9-8-12(6-2)16-10(3)14;6*1-2;;/h5-6,12-13H,1-2,7H2,3-4H3;;;;;;;;/t12-,13+;;;;;;;;/m0......../s1
InChIKeyZHKGAONKEROHOB-LOBCFUQESA-N
XLogP1.39
TPSA172.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyanobut-3-enyl acetate
CID 73018161
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
CID 163000296
[(4R,10E)-heptadeca-1,10,16-trien-5,7-diyn-4-yl] acetate
CID 163000298
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
acetic acid;1-cyanoprop-2-enyl acetate
CID 175153235
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
3-ethenylhex-5-en-2-one
CID 529432
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(3R)-pent-1-en-3-yl] acetate
CID 92859949

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt?
The IUPAC name of [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt (CID 11386866) is [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt.
What is the SMILES notation for [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt?
The canonical SMILES for [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt is C=CC[C@H](C#C[C@H](C=C)OC(C)=O)OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt?
The InChIKey is ZHKGAONKEROHOB-LOBCFUQESA-N. The full InChI is InChI=1S/C13H16O4.6CO.2Co/c1-5-7-13(17-11(4)15)9-8-12(6-2)16-10(3)14;6*1-2;;/h5-6,12-13H,1-2,7H2,3-4H3;;;;;;;;/t12-,13+;;;;;;;;/m0......../s1.
What are the key properties of [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt?
[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt has a molecular weight of 522.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt is sourced from PubChem (CID 11386866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).