2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium

C16H28OY-2 — CID 160876652

IUPAC2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium
SMILES[CH2-]CC#CC(C)(C)C.[CH2-]CCC(=O)C(C)(C)C.[Y]
InChIInChI=1S/C8H15O.C8H13.Y/c1-5-6-7(9)8(2,3)4;1-5-6-7-8(2,3)4;/h1,5-6H2,2-4H3;1,5H2,2-4H3;/q2*-1;
InChIKeySINABZRLHCENTR-UHFFFAOYSA-N
MW325.31 g/mol
LogP4.47
Rot. Bonds2

About 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium

2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium (PubChem CID 160876652) has the molecular formula C16H28OY-2 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium.

Molecular Properties

Compound Name2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium
PubChem CID160876652
Molecular FormulaC16H28OY-2
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium
SMILES[CH2-]CC#CC(C)(C)C.[CH2-]CCC(=O)C(C)(C)C.[Y]
InChIInChI=1S/C8H15O.C8H13.Y/c1-5-6-7(9)8(2,3)4;1-5-6-7-8(2,3)4;/h1,5-6H2,2-4H3;1,5H2,2-4H3;/q2*-1;
InChIKeySINABZRLHCENTR-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyloct-5-ynoic acid
CID 126973766
carbanide;2,2-dimethyldodecan-3-one;2,2-dimethyloctadecan-3-one;2,2-dimethyloctan-3-one;2,2-dimethyltridecan-3-one;methane;2-methyldecan-3-one;2-methyltetradecan-3-one;2-methylundecan-3-one;heptakis(yttrium)
CID 158685990
2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
CID 130478990
CID 87503019
CID 87503019
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
CID 164779616
2,6,6-trimethylhept-4-ynoic acid
CID 21307528
8,8-dimethyl-4,7-dioxononanoic acid
CID 121218227
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
1-[dichloro-(4,4-dimethyl-3-oxopentyl)-lambda4-tellanyl]-4,4-dimethylpentan-3-one
CID 15143199
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium?
The IUPAC name of 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium (CID 160876652) is 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium.
What is the SMILES notation for 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium?
The canonical SMILES for 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium is [CH2-]CC#CC(C)(C)C.[CH2-]CCC(=O)C(C)(C)C.[Y].
What is the InChIKey of 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium?
The InChIKey is SINABZRLHCENTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O.C8H13.Y/c1-5-6-7(9)8(2,3)4;1-5-6-7-8(2,3)4;/h1,5-6H2,2-4H3;1,5H2,2-4H3;/q2*-1;.
What are the key properties of 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium?
2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium has a molecular weight of 325.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-one;2,2-dimethylhex-3-yne;yttrium is sourced from PubChem (CID 160876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).