trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)

C10H16O3Y3 — CID 58906130

IUPACtrans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)
SMILESCCCC=C1[C@H](O)CC(=O)C[C@H]1O.[Y].[Y].[Y]
InChIInChI=1S/C10H16O3.3Y/c1-2-3-4-8-9(12)5-7(11)6-10(8)13;;;/h4,9-10,12-13H,2-3,5-6H2,1H3;;;/t9-,10-;;;/m1.../s1
InChIKeyBPFCHNJQNDFONR-JOXSFUCDSA-N
MW450.95 g/mol
LogP0.79
Rot. Bonds2

About trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)

trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium) (PubChem CID 58906130) has the molecular formula C10H16O3Y3 and a molecular weight of 450.95 g/mol. Its IUPAC name is trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium).

Molecular Properties

Compound Nametrans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)
PubChem CID58906130
Molecular FormulaC10H16O3Y3
Molecular Weight450.95 g/mol
Exact Mass450.83
IUPAC Nametrans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)
SMILESCCCC=C1[C@H](O)CC(=O)C[C@H]1O.[Y].[Y].[Y]
InChIInChI=1S/C10H16O3.3Y/c1-2-3-4-8-9(12)5-7(11)6-10(8)13;;;/h4,9-10,12-13H,2-3,5-6H2,1H3;;;/t9-,10-;;;/m1.../s1
InChIKeyBPFCHNJQNDFONR-JOXSFUCDSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)?
The IUPAC name of trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium) (CID 58906130) is trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium).
What is the SMILES notation for trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)?
The canonical SMILES for trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium) is CCCC=C1[C@H](O)CC(=O)C[C@H]1O.[Y].[Y].[Y].
What is the InChIKey of trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)?
The InChIKey is BPFCHNJQNDFONR-JOXSFUCDSA-N. The full InChI is InChI=1S/C10H16O3.3Y/c1-2-3-4-8-9(12)5-7(11)6-10(8)13;;;/h4,9-10,12-13H,2-3,5-6H2,1H3;;;/t9-,10-;;;/m1.../s1.
What are the key properties of trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium)?
trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium) has a molecular weight of 450.95 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-4-butylidene-3,5-dihydroxycyclohexan-1-one;tris(yttrium) is sourced from PubChem (CID 58906130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).