7-ethoxyoct-2-en-4-one

C10H18O2 — CID 59700339

IUPAC7-ethoxyoct-2-en-4-one
SMILESCC=CC(=O)CCC(C)OCC
InChIInChI=1S/C10H18O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6,9H,5,7-8H2,1-3H3
InChIKeyCOMBWVNKUTZDIA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 7-ethoxyoct-2-en-4-one

7-ethoxyoct-2-en-4-one (PubChem CID 59700339) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 7-ethoxyoct-2-en-4-one.

Molecular Properties

Compound Name7-ethoxyoct-2-en-4-one
PubChem CID59700339
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name7-ethoxyoct-2-en-4-one
SMILESCC=CC(=O)CCC(C)OCC
InChIInChI=1S/C10H18O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6,9H,5,7-8H2,1-3H3
InChIKeyCOMBWVNKUTZDIA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(7E,9E)-6-oxoundeca-7,9-dien-3-yl] hypofluorite
CID 135213451
(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
CID 71578466
Methoxy-3-nonen-5-one
CID 129802250
(4R)-4-ethoxycyclohex-2-en-1-one
CID 134857857
(E,2R,10R)-2,10-dihydroxyundec-6-en-5-one
CID 135019295
(9E,15E)-1,4-dioxacycloicosa-9,15-diene-8,17-dione
CID 10193184
5-Ethoxycyclohex-2-en-1-one
CID 13584880
Cyclopent-2-en-1-one;ethoxyethane
CID 23346686
[(E)-5-oxoundec-6-en-2-yl] acetate
CID 57435725
[(E)-8-oxoundec-6-en-2-yl] acetate
CID 57435728
6-Propan-2-yloxyhex-1-en-3-one
CID 58298916
6-Methoxyhept-1-en-3-one
CID 58441310

Frequently Asked Questions

What is the IUPAC name of 7-ethoxyoct-2-en-4-one?
The IUPAC name of 7-ethoxyoct-2-en-4-one (CID 59700339) is 7-ethoxyoct-2-en-4-one.
What is the SMILES notation for 7-ethoxyoct-2-en-4-one?
The canonical SMILES for 7-ethoxyoct-2-en-4-one is CC=CC(=O)CCC(C)OCC.
What is the InChIKey of 7-ethoxyoct-2-en-4-one?
The InChIKey is COMBWVNKUTZDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of 7-ethoxyoct-2-en-4-one?
7-ethoxyoct-2-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 7-ethoxyoct-2-en-4-one is sourced from PubChem (CID 59700339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).