1-ethoxyhex-5-en-3-one

C8H14O2 — CID 12644184

IUPAC1-ethoxyhex-5-en-3-one
SMILESC=CCC(=O)CCOCC
InChIInChI=1S/C8H14O2/c1-3-5-8(9)6-7-10-4-2/h3H,1,4-7H2,2H3
InChIKeyJBRYGFAKNFBIFO-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds6

About 1-ethoxyhex-5-en-3-one

1-ethoxyhex-5-en-3-one (PubChem CID 12644184) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-ethoxyhex-5-en-3-one.

Molecular Properties

Compound Name1-ethoxyhex-5-en-3-one
PubChem CID12644184
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-ethoxyhex-5-en-3-one
SMILESC=CCC(=O)CCOCC
InChIInChI=1S/C8H14O2/c1-3-5-8(9)6-7-10-4-2/h3H,1,4-7H2,2H3
InChIKeyJBRYGFAKNFBIFO-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyhex-5-en-3-one?
The IUPAC name of 1-ethoxyhex-5-en-3-one (CID 12644184) is 1-ethoxyhex-5-en-3-one.
What is the SMILES notation for 1-ethoxyhex-5-en-3-one?
The canonical SMILES for 1-ethoxyhex-5-en-3-one is C=CCC(=O)CCOCC.
What is the InChIKey of 1-ethoxyhex-5-en-3-one?
The InChIKey is JBRYGFAKNFBIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-8(9)6-7-10-4-2/h3H,1,4-7H2,2H3.
What are the key properties of 1-ethoxyhex-5-en-3-one?
1-ethoxyhex-5-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyhex-5-en-3-one is sourced from PubChem (CID 12644184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).