ethane;3-phenylhexane-2,5-dione;yttrium

C14H19O2Y- — CID 161208727

IUPACethane;3-phenylhexane-2,5-dione;yttrium
SMILESCC.CC(=O)[CH-]C(C(C)=O)c1ccccc1.[Y]
InChIInChI=1S/C12H13O2.C2H6.Y/c1-9(13)8-12(10(2)14)11-6-4-3-5-7-11;1-2;/h3-8,12H,1-2H3;1-2H3;/q-1;;
InChIKeySKLCAAHYPBKYKQ-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.18
Rot. Bonds4

About ethane;3-phenylhexane-2,5-dione;yttrium

ethane;3-phenylhexane-2,5-dione;yttrium (PubChem CID 161208727) has the molecular formula C14H19O2Y- and a molecular weight of 308.21 g/mol. Its IUPAC name is ethane;3-phenylhexane-2,5-dione;yttrium.

Molecular Properties

Compound Nameethane;3-phenylhexane-2,5-dione;yttrium
PubChem CID161208727
Molecular FormulaC14H19O2Y-
Molecular Weight308.21 g/mol
Exact Mass308.04
IUPAC Nameethane;3-phenylhexane-2,5-dione;yttrium
SMILESCC.CC(=O)[CH-]C(C(C)=O)c1ccccc1.[Y]
InChIInChI=1S/C12H13O2.C2H6.Y/c1-9(13)8-12(10(2)14)11-6-4-3-5-7-11;1-2;/h3-8,12H,1-2H3;1-2H3;/q-1;;
InChIKeySKLCAAHYPBKYKQ-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
ethane;1-phenylpropan-1-ol;bis(yttrium)
CID 161221036
1-iodo-1-phenylpropan-2-one
CID 11322912
methyl-[(1R)-2-oxo-1-phenylpropyl]azanium chloride
CID 139081560
acetic acid;cumene
CID 172767405
ethane;3-phenylpentanoic acid
CID 142147200
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777

Frequently Asked Questions

What is the IUPAC name of ethane;3-phenylhexane-2,5-dione;yttrium?
The IUPAC name of ethane;3-phenylhexane-2,5-dione;yttrium (CID 161208727) is ethane;3-phenylhexane-2,5-dione;yttrium.
What is the SMILES notation for ethane;3-phenylhexane-2,5-dione;yttrium?
The canonical SMILES for ethane;3-phenylhexane-2,5-dione;yttrium is CC.CC(=O)[CH-]C(C(C)=O)c1ccccc1.[Y].
What is the InChIKey of ethane;3-phenylhexane-2,5-dione;yttrium?
The InChIKey is SKLCAAHYPBKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O2.C2H6.Y/c1-9(13)8-12(10(2)14)11-6-4-3-5-7-11;1-2;/h3-8,12H,1-2H3;1-2H3;/q-1;;.
What are the key properties of ethane;3-phenylhexane-2,5-dione;yttrium?
ethane;3-phenylhexane-2,5-dione;yttrium has a molecular weight of 308.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenylhexane-2,5-dione;yttrium is sourced from PubChem (CID 161208727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).