CID 11145383

C18H21BF4O4Ru+ — CID 11145383

IUPAC—
SMILESCOC(=O)C(C(=O)OC)C1/C=C\C=C/C=C\C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C13H16O4.C5H5.BF4.Ru/c1-16-12(14)11(13(15)17-2)10-8-6-4-3-5-7-9-10;1-2-4-5-3-1;2-1(3,4)5;/h3-8,10-11H,9H2,1-2H3;1-5H;;/q;;-1;+2/b4-3-,7-5-,8-6-;;;
InChIKeyABXOSLBWRJMWOT-FIKGSJHRSA-N
MW489.24 g/mol
LogP3.96
Rot. Bonds3

About CID 11145383

CID 11145383 (PubChem CID 11145383) has the molecular formula C18H21BF4O4Ru+ and a molecular weight of 489.24 g/mol.

Molecular Properties

Compound NameCID 11145383
PubChem CID11145383
Molecular FormulaC18H21BF4O4Ru+
Molecular Weight489.24 g/mol
Exact Mass490.05
IUPAC Name—
SMILESCOC(=O)C(C(=O)OC)C1/C=C\C=C/C=C\C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C13H16O4.C5H5.BF4.Ru/c1-16-12(14)11(13(15)17-2)10-8-6-4-3-5-7-9-10;1-2-4-5-3-1;2-1(3,4)5;/h3-8,10-11H,9H2,1-2H3;1-5H;;/q;;-1;+2/b4-3-,7-5-,8-6-;;;
InChIKeyABXOSLBWRJMWOT-FIKGSJHRSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
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methyl (2R)-2-cyclohexa-2,4-dien-1-yl-2-thiophen-3-ylacetate
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(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
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dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
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dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
CID 11010119
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512
(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methanol
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7-methoxycycloocta-1,3,5-triene
CID 71368516
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
CID 163631186
methyl (Z)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-methylprop-2-enoate
CID 102465359
dimethyl 2-(3-methylcyclohex-2-en-1-yl)propanedioate
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Frequently Asked Questions

What is the IUPAC name of CID 11145383?
The IUPAC name of CID 11145383 (CID 11145383) is not available.
What is the SMILES notation for CID 11145383?
The canonical SMILES for CID 11145383 is COC(=O)C(C(=O)OC)C1/C=C\C=C/C=C\C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[Ru+2].
What is the InChIKey of CID 11145383?
The InChIKey is ABXOSLBWRJMWOT-FIKGSJHRSA-N. The full InChI is InChI=1S/C13H16O4.C5H5.BF4.Ru/c1-16-12(14)11(13(15)17-2)10-8-6-4-3-5-7-9-10;1-2-4-5-3-1;2-1(3,4)5;/h3-8,10-11H,9H2,1-2H3;1-5H;;/q;;-1;+2/b4-3-,7-5-,8-6-;;;.
What are the key properties of CID 11145383?
CID 11145383 has a molecular weight of 489.24 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11145383 is sourced from PubChem (CID 11145383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).