3,6,6-trimethyl-5-methylidenehept-3-en-2-one

C11H18O — CID 123799744

IUPAC3,6,6-trimethyl-5-methylidenehept-3-en-2-one
SMILESC=C(C=C(C)C(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O/c1-8(10(3)12)7-9(2)11(4,5)6/h7H,2H2,1,3-6H3
InChIKeyYCMBWGWMLQJURO-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds2

About 3,6,6-trimethyl-5-methylidenehept-3-en-2-one

3,6,6-trimethyl-5-methylidenehept-3-en-2-one (PubChem CID 123799744) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,6,6-trimethyl-5-methylidenehept-3-en-2-one.

Molecular Properties

Compound Name3,6,6-trimethyl-5-methylidenehept-3-en-2-one
PubChem CID123799744
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,6,6-trimethyl-5-methylidenehept-3-en-2-one
SMILESC=C(C=C(C)C(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O/c1-8(10(3)12)7-9(2)11(4,5)6/h7H,2H2,1,3-6H3
InChIKeyYCMBWGWMLQJURO-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-5-methylidenehept-3-en-2-one?
The IUPAC name of 3,6,6-trimethyl-5-methylidenehept-3-en-2-one (CID 123799744) is 3,6,6-trimethyl-5-methylidenehept-3-en-2-one.
What is the SMILES notation for 3,6,6-trimethyl-5-methylidenehept-3-en-2-one?
The canonical SMILES for 3,6,6-trimethyl-5-methylidenehept-3-en-2-one is C=C(C=C(C)C(C)=O)C(C)(C)C.
What is the InChIKey of 3,6,6-trimethyl-5-methylidenehept-3-en-2-one?
The InChIKey is YCMBWGWMLQJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8(10(3)12)7-9(2)11(4,5)6/h7H,2H2,1,3-6H3.
What are the key properties of 3,6,6-trimethyl-5-methylidenehept-3-en-2-one?
3,6,6-trimethyl-5-methylidenehept-3-en-2-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-5-methylidenehept-3-en-2-one is sourced from PubChem (CID 123799744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).