cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one

C7H11CsO2 — CID 135015038

IUPACcesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one
SMILESCC(=O)/C=C/[C@@H](C)[CH-]O.[Cs+]
InChIInChI=1S/C7H11O2.Cs/c1-6(5-8)3-4-7(2)9;/h3-6,8H,1-2H3;/q-1;+1/b4-3+;/t6-;/m1./s1
InChIKeyGTYRBYRVNRVYHB-GUPKXPOASA-N
MW260.07 g/mol
LogP-1.69
Rot. Bonds3

About cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one

cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one (PubChem CID 135015038) has the molecular formula C7H11CsO2 and a molecular weight of 260.07 g/mol. Its IUPAC name is cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Namecesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one
PubChem CID135015038
Molecular FormulaC7H11CsO2
Molecular Weight260.07 g/mol
Exact Mass259.98
IUPAC Namecesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one
SMILESCC(=O)/C=C/[C@@H](C)[CH-]O.[Cs+]
InChIInChI=1S/C7H11O2.Cs/c1-6(5-8)3-4-7(2)9;/h3-6,8H,1-2H3;/q-1;+1/b4-3+;/t6-;/m1./s1
InChIKeyGTYRBYRVNRVYHB-GUPKXPOASA-N
XLogP-1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one?
The IUPAC name of cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one (CID 135015038) is cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one.
What is the SMILES notation for cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one?
The canonical SMILES for cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one is CC(=O)/C=C/[C@@H](C)[CH-]O.[Cs+].
What is the InChIKey of cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one?
The InChIKey is GTYRBYRVNRVYHB-GUPKXPOASA-N. The full InChI is InChI=1S/C7H11O2.Cs/c1-6(5-8)3-4-7(2)9;/h3-6,8H,1-2H3;/q-1;+1/b4-3+;/t6-;/m1./s1.
What are the key properties of cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one?
cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 260.07 g/mol, XLogP of -1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 135015038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).