1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one

C17H28O2 — CID 67371113

IUPAC1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)COCC1C=CCC=C1
InChIInChI=1S/C17H28O2/c1-3-5-9-15(4-2)12-17(18)14-19-13-16-10-7-6-8-11-16/h7-8,10-11,15-16H,3-6,9,12-14H2,1-2H3
InChIKeyBXSKAUTZPBZESD-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.31
Rot. Bonds10

About 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one

1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one (PubChem CID 67371113) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one.

Molecular Properties

Compound Name1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one
PubChem CID67371113
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)COCC1C=CCC=C1
InChIInChI=1S/C17H28O2/c1-3-5-9-15(4-2)12-17(18)14-19-13-16-10-7-6-8-11-16/h7-8,10-11,15-16H,3-6,9,12-14H2,1-2H3
InChIKeyBXSKAUTZPBZESD-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.31
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 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one?
The IUPAC name of 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one (CID 67371113) is 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one.
What is the SMILES notation for 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one?
The canonical SMILES for 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one is CCCCC(CC)CC(=O)COCC1C=CCC=C1.
What is the InChIKey of 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one?
The InChIKey is BXSKAUTZPBZESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-5-9-15(4-2)12-17(18)14-19-13-16-10-7-6-8-11-16/h7-8,10-11,15-16H,3-6,9,12-14H2,1-2H3.
What are the key properties of 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one?
1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,5-dien-1-ylmethoxy)-4-ethyloctan-2-one is sourced from PubChem (CID 67371113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).