4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one

C13H22O3 — CID 11470174

IUPAC4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one
SMILESC=CC(=O)C(C)(CCC=C(C)C)OCOC
InChIInChI=1S/C13H22O3/c1-6-12(14)13(4,16-10-15-5)9-7-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3
InChIKeyOQCOIEKZQHZQJZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds8

About 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one

4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one (PubChem CID 11470174) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one.

Molecular Properties

Compound Name4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one
PubChem CID11470174
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one
SMILESC=CC(=O)C(C)(CCC=C(C)C)OCOC
InChIInChI=1S/C13H22O3/c1-6-12(14)13(4,16-10-15-5)9-7-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3
InChIKeyOQCOIEKZQHZQJZ-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 45097229
(5R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11830701
(5S,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 45097230
6-(Methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 73120955
(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365390
(5R,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365391

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one?
The IUPAC name of 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one (CID 11470174) is 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one.
What is the SMILES notation for 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one?
The canonical SMILES for 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one is C=CC(=O)C(C)(CCC=C(C)C)OCOC.
What is the InChIKey of 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one?
The InChIKey is OQCOIEKZQHZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-12(14)13(4,16-10-15-5)9-7-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3.
What are the key properties of 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one?
4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one is sourced from PubChem (CID 11470174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).