2,6,6-trimethyl-3-methylidenehept-1-en-4-one

C11H18O — CID 169195899

IUPAC2,6,6-trimethyl-3-methylidenehept-1-en-4-one
SMILESC=C(C)C(=C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H18O/c1-8(2)9(3)10(12)7-11(4,5)6/h1,3,7H2,2,4-6H3
InChIKeyOKXBAICGSFNZPH-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds3

About 2,6,6-trimethyl-3-methylidenehept-1-en-4-one

2,6,6-trimethyl-3-methylidenehept-1-en-4-one (PubChem CID 169195899) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,6,6-trimethyl-3-methylidenehept-1-en-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-3-methylidenehept-1-en-4-one
PubChem CID169195899
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,6,6-trimethyl-3-methylidenehept-1-en-4-one
SMILESC=C(C)C(=C)C(=O)CC(C)(C)C
InChIInChI=1S/C11H18O/c1-8(2)9(3)10(12)7-11(4,5)6/h1,3,7H2,2,4-6H3
InChIKeyOKXBAICGSFNZPH-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one
CID 121355058
2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
CID 159178711
CID 159178711
6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
CID 134235849
N,N,4,4-tetramethyl-2-oxopentanamide
CID 158996927
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
ethene;2-methylprop-1-ene;2,4,4-trimethylpent-1-ene
CID 160601103
propane;2,4,4-trimethylpent-1-ene
CID 145388380
2,4-dimethyl-3-methylidenepenta-1,4-diene
CID 12913413
N,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 87313202
CID 131883821
CID 131883821
CID 57417970
CID 57417970

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-3-methylidenehept-1-en-4-one?
The IUPAC name of 2,6,6-trimethyl-3-methylidenehept-1-en-4-one (CID 169195899) is 2,6,6-trimethyl-3-methylidenehept-1-en-4-one.
What is the SMILES notation for 2,6,6-trimethyl-3-methylidenehept-1-en-4-one?
The canonical SMILES for 2,6,6-trimethyl-3-methylidenehept-1-en-4-one is C=C(C)C(=C)C(=O)CC(C)(C)C.
What is the InChIKey of 2,6,6-trimethyl-3-methylidenehept-1-en-4-one?
The InChIKey is OKXBAICGSFNZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8(2)9(3)10(12)7-11(4,5)6/h1,3,7H2,2,4-6H3.
What are the key properties of 2,6,6-trimethyl-3-methylidenehept-1-en-4-one?
2,6,6-trimethyl-3-methylidenehept-1-en-4-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-3-methylidenehept-1-en-4-one is sourced from PubChem (CID 169195899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).