1,7-dimethoxy-3,5-dimethylideneheptan-4-one

C11H18O3 — CID 54115998

IUPAC1,7-dimethoxy-3,5-dimethylideneheptan-4-one
SMILESC=C(CCOC)C(=O)C(=C)CCOC
InChIInChI=1S/C11H18O3/c1-9(5-7-13-3)11(12)10(2)6-8-14-4/h1-2,5-8H2,3-4H3
InChIKeyNKJUOVRTRYRJGU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.74
Rot. Bonds8

About 1,7-dimethoxy-3,5-dimethylideneheptan-4-one

1,7-dimethoxy-3,5-dimethylideneheptan-4-one (PubChem CID 54115998) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1,7-dimethoxy-3,5-dimethylideneheptan-4-one.

Molecular Properties

Compound Name1,7-dimethoxy-3,5-dimethylideneheptan-4-one
PubChem CID54115998
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1,7-dimethoxy-3,5-dimethylideneheptan-4-one
SMILESC=C(CCOC)C(=O)C(=C)CCOC
InChIInChI=1S/C11H18O3/c1-9(5-7-13-3)11(12)10(2)6-8-14-4/h1-2,5-8H2,3-4H3
InChIKeyNKJUOVRTRYRJGU-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(oxiran-2-yl)pent-1-en-3-one
CID 89090921
Trimethyl (5-methyl-4-oxohex-5-enyl) silicate
CID 14367926
6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
Heptyl 3-methylidene-4-oxopentanoate
CID 21359034
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
7-Methoxy-2-methylhept-1-en-3-one;yttrium
CID 59537182
6-Ethenoxy-2-methylhex-1-en-3-one
CID 59637756
6-Methoxy-2-methylhex-1-en-3-one
CID 79191134
1,7-Dihydroxy-3,5-dimethylideneheptan-4-one
CID 87824269
Triethyl (5-methyl-4-oxohex-5-enyl) silicate
CID 88087515

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethoxy-3,5-dimethylideneheptan-4-one?
The IUPAC name of 1,7-dimethoxy-3,5-dimethylideneheptan-4-one (CID 54115998) is 1,7-dimethoxy-3,5-dimethylideneheptan-4-one.
What is the SMILES notation for 1,7-dimethoxy-3,5-dimethylideneheptan-4-one?
The canonical SMILES for 1,7-dimethoxy-3,5-dimethylideneheptan-4-one is C=C(CCOC)C(=O)C(=C)CCOC.
What is the InChIKey of 1,7-dimethoxy-3,5-dimethylideneheptan-4-one?
The InChIKey is NKJUOVRTRYRJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(5-7-13-3)11(12)10(2)6-8-14-4/h1-2,5-8H2,3-4H3.
What are the key properties of 1,7-dimethoxy-3,5-dimethylideneheptan-4-one?
1,7-dimethoxy-3,5-dimethylideneheptan-4-one has a molecular weight of 198.26 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethoxy-3,5-dimethylideneheptan-4-one is sourced from PubChem (CID 54115998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).