3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine

C18H35NO — CID 159274008

IUPAC3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine
SMILESC.C=C.CC.CCC(C)(C)C(C)=O.Cc1cccnc1
InChIInChI=1S/C7H14O.C6H7N.C2H6.C2H4.CH4/c1-5-7(3,4)6(2)8;1-6-3-2-4-7-5-6;2*1-2;/h5H2,1-4H3;2-5H,1H3;1-2H3;1-2H2;1H4
InChIKeyKYBNCJKJCNNOAH-UHFFFAOYSA-N
MW281.48 g/mol
LogP5.87
Rot. Bonds2

About 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine

3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine (PubChem CID 159274008) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine.

Molecular Properties

Compound Name3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine
PubChem CID159274008
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine
SMILESC.C=C.CC.CCC(C)(C)C(C)=O.Cc1cccnc1
InChIInChI=1S/C7H14O.C6H7N.C2H6.C2H4.CH4/c1-5-7(3,4)6(2)8;1-6-3-2-4-7-5-6;2*1-2;/h5H2,1-4H3;2-5H,1H3;1-2H3;1-2H2;1H4
InChIKeyKYBNCJKJCNNOAH-UHFFFAOYSA-N
XLogP5.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methylpyridine;hydroiodide
CID 143140941
bis(3-methylpyridine);palladium(2+);dichloride
CID 71466702
bis(3-methylpyridine);platinum(2+);dichloride
CID 23341677
ethane;methane;3-methylpyridine;toluene;1,4-xylene
CID 159514301
ethane;methoxymethane;bis(3-methylpyridine)
CID 159558388
N,N-dimethylmethanamine;ethane;3-methylpyridine
CID 142096313
methoxyethane;3-methylpyridine
CID 144662760
1-ethylaziridin-2-one;3-methylpyridine
CID 161215351
ethane;2-ethylpyridine;methane;3-methylpyridine
CID 170793212
3-methylpyridine;prop-2-ene-1-sulfonic acid
CID 174662017
dichlorocobalt(1+);tetrakis(3-methylpyridine);chloride
CID 119057635
bis(3-methylpyridine);tetrachloroplatinum
CID 3415062

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine?
The IUPAC name of 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine (CID 159274008) is 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine.
What is the SMILES notation for 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine?
The canonical SMILES for 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine is C.C=C.CC.CCC(C)(C)C(C)=O.Cc1cccnc1.
What is the InChIKey of 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine?
The InChIKey is KYBNCJKJCNNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C6H7N.C2H6.C2H4.CH4/c1-5-7(3,4)6(2)8;1-6-3-2-4-7-5-6;2*1-2;/h5H2,1-4H3;2-5H,1H3;1-2H3;1-2H2;1H4.
What are the key properties of 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine?
3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine has a molecular weight of 281.48 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentan-2-one;ethane;ethene;methane;3-methylpyridine is sourced from PubChem (CID 159274008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).