4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)

C18H26O2Y2-2 — CID 156810022

IUPAC4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)
SMILESCCC(C)C1CC=C(C)CC1.Cc1[c-]c(O)cc(O)[c-]1.[Y].[Y]
InChIInChI=1S/C11H20.C7H6O2.2Y/c1-4-10(3)11-7-5-9(2)6-8-11;1-5-2-6(8)4-7(9)3-5;;/h5,10-11H,4,6-8H2,1-3H3;4,8-9H,1H3;;/q;-2;;
InChIKeySFVWUHKNHGIOAW-UHFFFAOYSA-N
MW452.22 g/mol
LogP4.78
Rot. Bonds2

About 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)

4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium) (PubChem CID 156810022) has the molecular formula C18H26O2Y2-2 and a molecular weight of 452.22 g/mol. Its IUPAC name is 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium).

Molecular Properties

Compound Name4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)
PubChem CID156810022
Molecular FormulaC18H26O2Y2-2
Molecular Weight452.22 g/mol
Exact Mass452.01
IUPAC Name4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)
SMILESCCC(C)C1CC=C(C)CC1.Cc1[c-]c(O)cc(O)[c-]1.[Y].[Y]
InChIInChI=1S/C11H20.C7H6O2.2Y/c1-4-10(3)11-7-5-9(2)6-8-11;1-5-2-6(8)4-7(9)3-5;;/h5,10-11H,4,6-8H2,1-3H3;4,8-9H,1H3;;/q;-2;;
InChIKeySFVWUHKNHGIOAW-UHFFFAOYSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The IUPAC name of 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium) (CID 156810022) is 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium).
What is the SMILES notation for 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The canonical SMILES for 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium) is CCC(C)C1CC=C(C)CC1.Cc1[c-]c(O)cc(O)[c-]1.[Y].[Y].
What is the InChIKey of 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The InChIKey is SFVWUHKNHGIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20.C7H6O2.2Y/c1-4-10(3)11-7-5-9(2)6-8-11;1-5-2-6(8)4-7(9)3-5;;/h5,10-11H,4,6-8H2,1-3H3;4,8-9H,1H3;;/q;-2;;.
What are the key properties of 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium) has a molecular weight of 452.22 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium) is sourced from PubChem (CID 156810022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).