(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium

C11H12ClOY- — CID 59131656

IUPAC(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium
SMILESC[C@@H](Cc1cc[c-]cc1)C(=O)CCl.[Y]
InChIInChI=1S/C11H12ClO.Y/c1-9(11(13)8-12)7-10-5-3-2-4-6-10;/h3-6,9H,7-8H2,1H3;/q-1;/t9-;/m0./s1
InChIKeyIPFJWVKBWCBUHI-FVGYRXGTSA-N
MW284.57 g/mol
LogP2.47
Rot. Bonds4

About (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium

(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium (PubChem CID 59131656) has the molecular formula C11H12ClOY- and a molecular weight of 284.57 g/mol. Its IUPAC name is (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium.

Molecular Properties

Compound Name(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium
PubChem CID59131656
Molecular FormulaC11H12ClOY-
Molecular Weight284.57 g/mol
Exact Mass283.96
IUPAC Name(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium
SMILESC[C@@H](Cc1cc[c-]cc1)C(=O)CCl.[Y]
InChIInChI=1S/C11H12ClO.Y/c1-9(11(13)8-12)7-10-5-3-2-4-6-10;/h3-6,9H,7-8H2,1H3;/q-1;/t9-;/m0./s1
InChIKeyIPFJWVKBWCBUHI-FVGYRXGTSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium?
The IUPAC name of (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium (CID 59131656) is (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium.
What is the SMILES notation for (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium?
The canonical SMILES for (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium is C[C@@H](Cc1cc[c-]cc1)C(=O)CCl.[Y].
What is the InChIKey of (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium?
The InChIKey is IPFJWVKBWCBUHI-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12ClO.Y/c1-9(11(13)8-12)7-10-5-3-2-4-6-10;/h3-6,9H,7-8H2,1H3;/q-1;/t9-;/m0./s1.
What are the key properties of (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium?
(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium has a molecular weight of 284.57 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium is sourced from PubChem (CID 59131656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).