5-ethoxy-6-methylhept-1-en-4-one

C10H18O2 — CID 116708606

IUPAC5-ethoxy-6-methylhept-1-en-4-one
SMILESC=CCC(=O)C(OCC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-9(11)10(8(3)4)12-6-2/h5,8,10H,1,6-7H2,2-4H3
InChIKeyIGGJDVADMKCOQM-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds6

About 5-ethoxy-6-methylhept-1-en-4-one

5-ethoxy-6-methylhept-1-en-4-one (PubChem CID 116708606) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-ethoxy-6-methylhept-1-en-4-one.

Molecular Properties

Compound Name5-ethoxy-6-methylhept-1-en-4-one
PubChem CID116708606
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-ethoxy-6-methylhept-1-en-4-one
SMILESC=CCC(=O)C(OCC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-9(11)10(8(3)4)12-6-2/h5,8,10H,1,6-7H2,2-4H3
InChIKeyIGGJDVADMKCOQM-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 5-ethoxy-6-methylhept-1-en-4-one?
The IUPAC name of 5-ethoxy-6-methylhept-1-en-4-one (CID 116708606) is 5-ethoxy-6-methylhept-1-en-4-one.
What is the SMILES notation for 5-ethoxy-6-methylhept-1-en-4-one?
The canonical SMILES for 5-ethoxy-6-methylhept-1-en-4-one is C=CCC(=O)C(OCC)C(C)C.
What is the InChIKey of 5-ethoxy-6-methylhept-1-en-4-one?
The InChIKey is IGGJDVADMKCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-9(11)10(8(3)4)12-6-2/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 5-ethoxy-6-methylhept-1-en-4-one?
5-ethoxy-6-methylhept-1-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-methylhept-1-en-4-one is sourced from PubChem (CID 116708606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).