5-methyl-3-methylidenehexan-2-one

C8H14O — CID 14473

IUPAC5-methyl-3-methylidenehexan-2-one
SMILESC=C(CC(C)C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h6H,3,5H2,1-2,4H3
InChIKeyAGMJVYMZEAWWND-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About 5-methyl-3-methylidenehexan-2-one

5-methyl-3-methylidenehexan-2-one (PubChem CID 14473) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 5-methyl-3-methylidenehexan-2-one.

Molecular Properties

Compound Name5-methyl-3-methylidenehexan-2-one
PubChem CID14473
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name5-methyl-3-methylidenehexan-2-one
SMILESC=C(CC(C)C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h6H,3,5H2,1-2,4H3
InChIKeyAGMJVYMZEAWWND-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylidenehexan-2-one?
The IUPAC name of 5-methyl-3-methylidenehexan-2-one (CID 14473) is 5-methyl-3-methylidenehexan-2-one.
What is the SMILES notation for 5-methyl-3-methylidenehexan-2-one?
The canonical SMILES for 5-methyl-3-methylidenehexan-2-one is C=C(CC(C)C)C(C)=O.
What is the InChIKey of 5-methyl-3-methylidenehexan-2-one?
The InChIKey is AGMJVYMZEAWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h6H,3,5H2,1-2,4H3.
What are the key properties of 5-methyl-3-methylidenehexan-2-one?
5-methyl-3-methylidenehexan-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylidenehexan-2-one is sourced from PubChem (CID 14473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).