2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one

C17H32O2 — CID 157482006

IUPAC2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
SMILESCC(C)=C(C)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C
InChIInChI=1S/C10H18O.C7H14O/c1-7(2)8(3)9(11)10(4,5)6;1-5-6(8)7(2,3)4/h1-6H3;5H2,1-4H3
InChIKeyBWGOOSKGMNVAEF-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.97
Rot. Bonds2

About 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one

2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one (PubChem CID 157482006) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one.

Molecular Properties

Compound Name2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
PubChem CID157482006
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
SMILESCC(C)=C(C)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C
InChIInChI=1S/C10H18O.C7H14O/c1-7(2)8(3)9(11)10(4,5)6;1-5-6(8)7(2,3)4/h1-6H3;5H2,1-4H3
InChIKeyBWGOOSKGMNVAEF-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
2,2-difluoropentan-3-one
CID 23462566
(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
CID 157357622
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
CID 158035989
CID 158035989
(E)-2,2,4-trimethylnon-4-en-3-one
CID 24828917
2-hydroxy-1-hydroxyimino-2-methylpentan-3-one
CID 141444233
bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
CID 163708383
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one?
The IUPAC name of 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one (CID 157482006) is 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one.
What is the SMILES notation for 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one?
The canonical SMILES for 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one is CC(C)=C(C)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one?
The InChIKey is BWGOOSKGMNVAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C7H14O/c1-7(2)8(3)9(11)10(4,5)6;1-5-6(8)7(2,3)4/h1-6H3;5H2,1-4H3.
What are the key properties of 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one?
2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one has a molecular weight of 268.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one is sourced from PubChem (CID 157482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).