3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one

C12H20O — CID 59467315

IUPAC3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
SMILESC=C(C)C(=C)CC(C)(CC)C(C)=O
InChIInChI=1S/C12H20O/c1-7-12(6,11(5)13)8-10(4)9(2)3/h2,4,7-8H2,1,3,5-6H3
InChIKeyCRYKJCUPLMNCCE-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds5

About 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one

3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one (PubChem CID 59467315) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
PubChem CID59467315
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
SMILESC=C(C)C(=C)CC(C)(CC)C(C)=O
InChIInChI=1S/C12H20O/c1-7-12(6,11(5)13)8-10(4)9(2)3/h2,4,7-8H2,1,3,5-6H3
InChIKeyCRYKJCUPLMNCCE-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
4-ethyl-3-ethylidene-2,4-dimethylhex-1-ene
CID 123616269
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene
CID 143468476

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one?
The IUPAC name of 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one (CID 59467315) is 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one?
The canonical SMILES for 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one is C=C(C)C(=C)CC(C)(CC)C(C)=O.
What is the InChIKey of 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one?
The InChIKey is CRYKJCUPLMNCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-7-12(6,11(5)13)8-10(4)9(2)3/h2,4,7-8H2,1,3,5-6H3.
What are the key properties of 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one?
3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one is sourced from PubChem (CID 59467315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).