5-methoxy-3,5-dimethyloct-3-en-2-one

C11H20O2 — CID 91562873

IUPAC5-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
InChIKeyNBOFUKYEQCSEEQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds5

About 5-methoxy-3,5-dimethyloct-3-en-2-one

5-methoxy-3,5-dimethyloct-3-en-2-one (PubChem CID 91562873) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-methoxy-3,5-dimethyloct-3-en-2-one.

Molecular Properties

Compound Name5-methoxy-3,5-dimethyloct-3-en-2-one
PubChem CID91562873
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-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
InChIKeyNBOFUKYEQCSEEQ-UHFFFAOYSA-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 5-methoxy-3,5-dimethyloct-3-en-2-one?
The IUPAC name of 5-methoxy-3,5-dimethyloct-3-en-2-one (CID 91562873) is 5-methoxy-3,5-dimethyloct-3-en-2-one.
What is the SMILES notation for 5-methoxy-3,5-dimethyloct-3-en-2-one?
The canonical SMILES for 5-methoxy-3,5-dimethyloct-3-en-2-one is CCCC(C)(C=C(C)C(C)=O)OC.
What is the InChIKey of 5-methoxy-3,5-dimethyloct-3-en-2-one?
The InChIKey is NBOFUKYEQCSEEQ-UHFFFAOYSA-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.
What are the key properties of 5-methoxy-3,5-dimethyloct-3-en-2-one?
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 5-methoxy-3,5-dimethyloct-3-en-2-one is sourced from PubChem (CID 91562873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).