4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one

C16H28O2 — CID 14204098

IUPAC4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one
SMILESCCOC(CC)CCCCC1CCC2CC(=O)C12
InChIInChI=1S/C16H28O2/c1-3-14(18-4-2)8-6-5-7-12-9-10-13-11-15(17)16(12)13/h12-14,16H,3-11H2,1-2H3
InChIKeyCHGYMAMPALMZFK-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.98
Rot. Bonds8

About 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one

4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one (PubChem CID 14204098) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one
PubChem CID14204098
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one
SMILESCCOC(CC)CCCCC1CCC2CC(=O)C12
InChIInChI=1S/C16H28O2/c1-3-14(18-4-2)8-6-5-7-12-9-10-13-11-15(17)16(12)13/h12-14,16H,3-11H2,1-2H3
InChIKeyCHGYMAMPALMZFK-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.98
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 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one?
The IUPAC name of 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one (CID 14204098) is 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one is CCOC(CC)CCCCC1CCC2CC(=O)C12.
What is the InChIKey of 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one?
The InChIKey is CHGYMAMPALMZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-14(18-4-2)8-6-5-7-12-9-10-13-11-15(17)16(12)13/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one?
4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one has a molecular weight of 252.40 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxyheptyl)bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 14204098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).