5-ethoxy-5-methylhept-1-en-4-one

C10H18O2 — CID 116746804

IUPAC5-ethoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)OCC
InChIInChI=1S/C10H18O2/c1-5-8-9(11)10(4,6-2)12-7-3/h5H,1,6-8H2,2-4H3
InChIKeyWBQAUVSRFBOBJB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 5-ethoxy-5-methylhept-1-en-4-one

5-ethoxy-5-methylhept-1-en-4-one (PubChem CID 116746804) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-ethoxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name5-ethoxy-5-methylhept-1-en-4-one
PubChem CID116746804
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-ethoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)OCC
InChIInChI=1S/C10H18O2/c1-5-8-9(11)10(4,6-2)12-7-3/h5H,1,6-8H2,2-4H3
InChIKeyWBQAUVSRFBOBJB-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethylhept-1-en-4-one
CID 58805574
3-ethoxy-3-methyloctan-4-one
CID 116747000
5-(aminomethyl)-5-methylhept-1-en-4-one
CID 116610754
3-ethoxy-3-methyltridecan-4-one
CID 116746962
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
6-amino-5,5,6-trimethylhept-1-en-4-one
CID 116573507
3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
CID 116747014
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-methylhept-1-en-4-one?
The IUPAC name of 5-ethoxy-5-methylhept-1-en-4-one (CID 116746804) is 5-ethoxy-5-methylhept-1-en-4-one.
What is the SMILES notation for 5-ethoxy-5-methylhept-1-en-4-one?
The canonical SMILES for 5-ethoxy-5-methylhept-1-en-4-one is C=CCC(=O)C(C)(CC)OCC.
What is the InChIKey of 5-ethoxy-5-methylhept-1-en-4-one?
The InChIKey is WBQAUVSRFBOBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8-9(11)10(4,6-2)12-7-3/h5H,1,6-8H2,2-4H3.
What are the key properties of 5-ethoxy-5-methylhept-1-en-4-one?
5-ethoxy-5-methylhept-1-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 116746804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).