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

C22H34O2Y2-2 — CID 156810058

IUPAC4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)
SMILESCCC(C)C1CC=C(C)CC1.CCCCCc1[c-]c(O)cc(O)[c-]1.[Y].[Y]
InChIInChI=1S/C11H14O2.C11H20.2Y/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;1-4-10(3)11-7-5-9(2)6-8-11;;/h8,12-13H,2-5H2,1H3;5,10-11H,4,6-8H2,1-3H3;;/q-2;;;
InChIKeyAHSRQWUIUIHQAZ-UHFFFAOYSA-N
MW508.32 g/mol
LogP6.20
Rot. Bonds6

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

4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium) (PubChem CID 156810058) has the molecular formula C22H34O2Y2-2 and a molecular weight of 508.32 g/mol. Its IUPAC name is 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium).

Molecular Properties

Compound Name4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)
PubChem CID156810058
Molecular FormulaC22H34O2Y2-2
Molecular Weight508.32 g/mol
Exact Mass508.07
IUPAC Name4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)
SMILESCCC(C)C1CC=C(C)CC1.CCCCCc1[c-]c(O)cc(O)[c-]1.[Y].[Y]
InChIInChI=1S/C11H14O2.C11H20.2Y/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;1-4-10(3)11-7-5-9(2)6-8-11;;/h8,12-13H,2-5H2,1H3;5,10-11H,4,6-8H2,1-3H3;;/q-2;;;
InChIKeyAHSRQWUIUIHQAZ-UHFFFAOYSA-N
XLogP6.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The IUPAC name of 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium) (CID 156810058) is 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium).
What is the SMILES notation for 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The canonical SMILES for 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium) is CCC(C)C1CC=C(C)CC1.CCCCCc1[c-]c(O)cc(O)[c-]1.[Y].[Y].
What is the InChIKey of 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
The InChIKey is AHSRQWUIUIHQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C11H20.2Y/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;1-4-10(3)11-7-5-9(2)6-8-11;;/h8,12-13H,2-5H2,1H3;5,10-11H,4,6-8H2,1-3H3;;/q-2;;;.
What are the key properties of 4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)?
4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium) has a molecular weight of 508.32 g/mol, XLogP of 6.20, 6 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-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium) is sourced from PubChem (CID 156810058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).