(E)-5-methoxy-3,5-dimethyloct-3-en-2-one

C11H20O2 — CID 87291630

IUPAC(E)-5-methoxy-3,5-dimethyloct-3-en-2-one
SMILESCCCC(C)(/C=C(\C)C(C)=O)OC
InChIInChI=1S/C11H20O2/c1-6-7-11(4,13-5)8-9(2)10(3)12/h8H,6-7H2,1-5H3/b9-8+
InChIKeyNBOFUKYEQCSEEQ-CMDGGOBGSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds5

About (E)-5-methoxy-3,5-dimethyloct-3-en-2-one

(E)-5-methoxy-3,5-dimethyloct-3-en-2-one (PubChem CID 87291630) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E)-5-methoxy-3,5-dimethyloct-3-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-3,5-dimethyloct-3-en-2-one
PubChem CID87291630
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E)-5-methoxy-3,5-dimethyloct-3-en-2-one
SMILESCCCC(C)(/C=C(\C)C(C)=O)OC
InChIInChI=1S/C11H20O2/c1-6-7-11(4,13-5)8-9(2)10(3)12/h8H,6-7H2,1-5H3/b9-8+
InChIKeyNBOFUKYEQCSEEQ-CMDGGOBGSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.73
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)-5-methoxy-3,5-dimethyloct-3-en-2-one?
The IUPAC name of (E)-5-methoxy-3,5-dimethyloct-3-en-2-one (CID 87291630) is (E)-5-methoxy-3,5-dimethyloct-3-en-2-one.
What is the SMILES notation for (E)-5-methoxy-3,5-dimethyloct-3-en-2-one?
The canonical SMILES for (E)-5-methoxy-3,5-dimethyloct-3-en-2-one is CCCC(C)(/C=C(\C)C(C)=O)OC.
What is the InChIKey of (E)-5-methoxy-3,5-dimethyloct-3-en-2-one?
The InChIKey is NBOFUKYEQCSEEQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-7-11(4,13-5)8-9(2)10(3)12/h8H,6-7H2,1-5H3/b9-8+.
What are the key properties of (E)-5-methoxy-3,5-dimethyloct-3-en-2-one?
(E)-5-methoxy-3,5-dimethyloct-3-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-3,5-dimethyloct-3-en-2-one is sourced from PubChem (CID 87291630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).