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

C12H22O2 — CID 114473744

IUPAC3-methoxy-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(OC)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-8-10(13)11(14-6)12(3,4)5/h11H,1,7-8H2,2-6H3
InChIKeyCSVXJVZAOYWHAX-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds5

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

3-methoxy-2,2,7-trimethyloct-7-en-4-one (PubChem CID 114473744) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methoxy-2,2,7-trimethyloct-7-en-4-one.

Molecular Properties

Compound Name3-methoxy-2,2,7-trimethyloct-7-en-4-one
PubChem CID114473744
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methoxy-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(OC)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-8-10(13)11(14-6)12(3,4)5/h11H,1,7-8H2,2-6H3
InChIKeyCSVXJVZAOYWHAX-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.97
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-2,2,7-trimethyloct-7-en-4-one?
The IUPAC name of 3-methoxy-2,2,7-trimethyloct-7-en-4-one (CID 114473744) is 3-methoxy-2,2,7-trimethyloct-7-en-4-one.
What is the SMILES notation for 3-methoxy-2,2,7-trimethyloct-7-en-4-one?
The canonical SMILES for 3-methoxy-2,2,7-trimethyloct-7-en-4-one is C=C(C)CCC(=O)C(OC)C(C)(C)C.
What is the InChIKey of 3-methoxy-2,2,7-trimethyloct-7-en-4-one?
The InChIKey is CSVXJVZAOYWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)7-8-10(13)11(14-6)12(3,4)5/h11H,1,7-8H2,2-6H3.
What are the key properties of 3-methoxy-2,2,7-trimethyloct-7-en-4-one?
3-methoxy-2,2,7-trimethyloct-7-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2,7-trimethyloct-7-en-4-one is sourced from PubChem (CID 114473744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).