3-methoxy-2,7-dimethyloct-7-en-4-one

C11H20O2 — CID 114473740

IUPAC3-methoxy-2,7-dimethyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(OC)C(C)C
InChIInChI=1S/C11H20O2/c1-8(2)6-7-10(12)11(13-5)9(3)4/h9,11H,1,6-7H2,2-5H3
InChIKeyCKXQIMAIVFJAMV-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds6

About 3-methoxy-2,7-dimethyloct-7-en-4-one

3-methoxy-2,7-dimethyloct-7-en-4-one (PubChem CID 114473740) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methoxy-2,7-dimethyloct-7-en-4-one.

Molecular Properties

Compound Name3-methoxy-2,7-dimethyloct-7-en-4-one
PubChem CID114473740
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methoxy-2,7-dimethyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(OC)C(C)C
InChIInChI=1S/C11H20O2/c1-8(2)6-7-10(12)11(13-5)9(3)4/h9,11H,1,6-7H2,2-5H3
InChIKeyCKXQIMAIVFJAMV-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,7-dimethyloct-7-en-4-one?
The IUPAC name of 3-methoxy-2,7-dimethyloct-7-en-4-one (CID 114473740) is 3-methoxy-2,7-dimethyloct-7-en-4-one.
What is the SMILES notation for 3-methoxy-2,7-dimethyloct-7-en-4-one?
The canonical SMILES for 3-methoxy-2,7-dimethyloct-7-en-4-one is C=C(C)CCC(=O)C(OC)C(C)C.
What is the InChIKey of 3-methoxy-2,7-dimethyloct-7-en-4-one?
The InChIKey is CKXQIMAIVFJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)6-7-10(12)11(13-5)9(3)4/h9,11H,1,6-7H2,2-5H3.
What are the key properties of 3-methoxy-2,7-dimethyloct-7-en-4-one?
3-methoxy-2,7-dimethyloct-7-en-4-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,7-dimethyloct-7-en-4-one is sourced from PubChem (CID 114473740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).