(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one

C13H24O2 — CID 57018841

IUPAC(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one
SMILESCC/C(C(=O)C(C)(C)C)=C(/C)C(C)OC
InChIInChI=1S/C13H24O2/c1-8-11(9(2)10(3)15-7)12(14)13(4,5)6/h10H,8H2,1-7H3/b11-9+
InChIKeyXWHGJIMGCOBANU-PKNBQFBNSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds4

About (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one

(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one (PubChem CID 57018841) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one
PubChem CID57018841
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one
SMILESCC/C(C(=O)C(C)(C)C)=C(/C)C(C)OC
InChIInChI=1S/C13H24O2/c1-8-11(9(2)10(3)15-7)12(14)13(4,5)6/h10H,8H2,1-7H3/b11-9+
InChIKeyXWHGJIMGCOBANU-PKNBQFBNSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one?
The IUPAC name of (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one (CID 57018841) is (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one.
What is the SMILES notation for (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one?
The canonical SMILES for (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one is CC/C(C(=O)C(C)(C)C)=C(/C)C(C)OC.
What is the InChIKey of (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one?
The InChIKey is XWHGJIMGCOBANU-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24O2/c1-8-11(9(2)10(3)15-7)12(14)13(4,5)6/h10H,8H2,1-7H3/b11-9+.
What are the key properties of (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one?
(E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethyl-6-methoxy-2,2,5-trimethylhept-4-en-3-one is sourced from PubChem (CID 57018841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).