4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one

C12H20O4 — CID 21397307

IUPAC4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCOC1OC(CC)C(=O)C2OC12
InChIInChI=1S/C12H20O4/c1-3-5-6-7-14-12-11-10(16-11)9(13)8(4-2)15-12/h8,10-12H,3-7H2,1-2H3
InChIKeyKXLIECODKXETMQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.66
Rot. Bonds6

About 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one

4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 21397307) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID21397307
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCOC1OC(CC)C(=O)C2OC12
InChIInChI=1S/C12H20O4/c1-3-5-6-7-14-12-11-10(16-11)9(13)8(4-2)15-12/h8,10-12H,3-7H2,1-2H3
InChIKeyKXLIECODKXETMQ-UHFFFAOYSA-N
XLogP1.66
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 21397307) is 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCCCCOC1OC(CC)C(=O)C2OC12.
What is the InChIKey of 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is KXLIECODKXETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-7-14-12-11-10(16-11)9(13)8(4-2)15-12/h8,10-12H,3-7H2,1-2H3.
What are the key properties of 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-pentoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 21397307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).