1-(5-ethylfuran-2-yl)heptan-1-one

C13H20O2 — CID 114752170

IUPAC1-(5-ethylfuran-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(CC)o1
InChIInChI=1S/C13H20O2/c1-3-5-6-7-8-12(14)13-10-9-11(4-2)15-13/h9-10H,3-8H2,1-2H3
InChIKeyCRTXMHWFSSNJKG-UHFFFAOYSA-N
MW208.30 g/mol
LogP4.00
Rot. Bonds7

About 1-(5-ethylfuran-2-yl)heptan-1-one

1-(5-ethylfuran-2-yl)heptan-1-one (PubChem CID 114752170) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(5-ethylfuran-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-(5-ethylfuran-2-yl)heptan-1-one
PubChem CID114752170
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(5-ethylfuran-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(CC)o1
InChIInChI=1S/C13H20O2/c1-3-5-6-7-8-12(14)13-10-9-11(4-2)15-13/h9-10H,3-8H2,1-2H3
InChIKeyCRTXMHWFSSNJKG-UHFFFAOYSA-N
XLogP4.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylfuran-2-yl)heptan-1-one?
The IUPAC name of 1-(5-ethylfuran-2-yl)heptan-1-one (CID 114752170) is 1-(5-ethylfuran-2-yl)heptan-1-one.
What is the SMILES notation for 1-(5-ethylfuran-2-yl)heptan-1-one?
The canonical SMILES for 1-(5-ethylfuran-2-yl)heptan-1-one is CCCCCCC(=O)c1ccc(CC)o1.
What is the InChIKey of 1-(5-ethylfuran-2-yl)heptan-1-one?
The InChIKey is CRTXMHWFSSNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-6-7-8-12(14)13-10-9-11(4-2)15-13/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(5-ethylfuran-2-yl)heptan-1-one?
1-(5-ethylfuran-2-yl)heptan-1-one has a molecular weight of 208.30 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylfuran-2-yl)heptan-1-one is sourced from PubChem (CID 114752170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).