3,5,5,6-tetramethyl-4-methylideneheptan-2-one

C12H22O — CID 141091674

IUPAC3,5,5,6-tetramethyl-4-methylideneheptan-2-one
SMILESC=C(C(C)C(C)=O)C(C)(C)C(C)C
InChIInChI=1S/C12H22O/c1-8(2)12(6,7)10(4)9(3)11(5)13/h8-9H,4H2,1-3,5-7H3
InChIKeyHSJJSXLJMKLBDO-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.45
Rot. Bonds4

About 3,5,5,6-tetramethyl-4-methylideneheptan-2-one

3,5,5,6-tetramethyl-4-methylideneheptan-2-one (PubChem CID 141091674) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,5,5,6-tetramethyl-4-methylideneheptan-2-one.

Molecular Properties

Compound Name3,5,5,6-tetramethyl-4-methylideneheptan-2-one
PubChem CID141091674
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3,5,5,6-tetramethyl-4-methylideneheptan-2-one
SMILESC=C(C(C)C(C)=O)C(C)(C)C(C)C
InChIInChI=1S/C12H22O/c1-8(2)12(6,7)10(4)9(3)11(5)13/h8-9H,4H2,1-3,5-7H3
InChIKeyHSJJSXLJMKLBDO-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,3,5-tetramethyl-4-methylidenehexane
CID 90998218
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
3,3,4-trimethylpent-1-en-2-ol
CID 89381849
3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
CID 86081358
(Z)-3,3,4,5,6,6,7-heptamethyloct-4-en-2-one
CID 166508440
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
lithium;hydride;3-methylbutan-2-one
CID 173095274
2-methyl-3-oxobutanethioate
CID 22568353
(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
8,8,9-trimethyldeca-3,5-diene-2,7-dione
CID 540322
3,4,5-trimethylhex-5-en-2-one
CID 123545933
sodium 2-methyl-3-oxobutanoate
CID 23705742

Frequently Asked Questions

What is the IUPAC name of 3,5,5,6-tetramethyl-4-methylideneheptan-2-one?
The IUPAC name of 3,5,5,6-tetramethyl-4-methylideneheptan-2-one (CID 141091674) is 3,5,5,6-tetramethyl-4-methylideneheptan-2-one.
What is the SMILES notation for 3,5,5,6-tetramethyl-4-methylideneheptan-2-one?
The canonical SMILES for 3,5,5,6-tetramethyl-4-methylideneheptan-2-one is C=C(C(C)C(C)=O)C(C)(C)C(C)C.
What is the InChIKey of 3,5,5,6-tetramethyl-4-methylideneheptan-2-one?
The InChIKey is HSJJSXLJMKLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-8(2)12(6,7)10(4)9(3)11(5)13/h8-9H,4H2,1-3,5-7H3.
What are the key properties of 3,5,5,6-tetramethyl-4-methylideneheptan-2-one?
3,5,5,6-tetramethyl-4-methylideneheptan-2-one has a molecular weight of 182.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,6-tetramethyl-4-methylideneheptan-2-one is sourced from PubChem (CID 141091674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).