4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one

C14H24O — CID 13257087

IUPAC4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one
SMILESCC(C)=C=C(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O/c1-10(2)9-11(13(3,4)5)12(15)14(6,7)8/h1-8H3
InChIKeyLIRKJKGYZVHZDI-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.14
Rot. Bonds1

About 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one

4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one (PubChem CID 13257087) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one.

Molecular Properties

Compound Name4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one
PubChem CID13257087
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one
SMILESCC(C)=C=C(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O/c1-10(2)9-11(13(3,4)5)12(15)14(6,7)8/h1-8H3
InChIKeyLIRKJKGYZVHZDI-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.14
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 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one?
The IUPAC name of 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one (CID 13257087) is 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one.
What is the SMILES notation for 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one?
The canonical SMILES for 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one is CC(C)=C=C(C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one?
The InChIKey is LIRKJKGYZVHZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-10(2)9-11(13(3,4)5)12(15)14(6,7)8/h1-8H3.
What are the key properties of 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one?
4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one has a molecular weight of 208.34 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,2,6-trimethylhepta-4,5-dien-3-one is sourced from PubChem (CID 13257087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).