3,3-dimethylbutan-2-one;4-methylpentan-2-one

C12H24O2 — CID 87718368

IUPAC3,3-dimethylbutan-2-one;4-methylpentan-2-one
SMILESCC(=O)C(C)(C)C.CC(=O)CC(C)C
InChIInChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)4-6(3)7/h1-4H3;5H,4H2,1-3H3
InChIKeyITHNYSBKRXRAJC-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.24
Rot. Bonds2

About 3,3-dimethylbutan-2-one;4-methylpentan-2-one

3,3-dimethylbutan-2-one;4-methylpentan-2-one (PubChem CID 87718368) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;4-methylpentan-2-one.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;4-methylpentan-2-one
PubChem CID87718368
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3,3-dimethylbutan-2-one;4-methylpentan-2-one
SMILESCC(=O)C(C)(C)C.CC(=O)CC(C)C
InChIInChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)4-6(3)7/h1-4H3;5H,4H2,1-3H3
InChIKeyITHNYSBKRXRAJC-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
CID 159810749
2-aminoethanol;4-methylpentan-2-one
CID 157060535
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
CID 158035989
CID 158035989

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;4-methylpentan-2-one?
The IUPAC name of 3,3-dimethylbutan-2-one;4-methylpentan-2-one (CID 87718368) is 3,3-dimethylbutan-2-one;4-methylpentan-2-one.
What is the SMILES notation for 3,3-dimethylbutan-2-one;4-methylpentan-2-one?
The canonical SMILES for 3,3-dimethylbutan-2-one;4-methylpentan-2-one is CC(=O)C(C)(C)C.CC(=O)CC(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one;4-methylpentan-2-one?
The InChIKey is ITHNYSBKRXRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O/c1-5(7)6(2,3)4;1-5(2)4-6(3)7/h1-4H3;5H,4H2,1-3H3.
What are the key properties of 3,3-dimethylbutan-2-one;4-methylpentan-2-one?
3,3-dimethylbutan-2-one;4-methylpentan-2-one has a molecular weight of 200.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;4-methylpentan-2-one is sourced from PubChem (CID 87718368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).