6,6-diethoxybicyclo[3.2.0]heptan-2-one

C11H18O3 — CID 12564365

IUPAC6,6-diethoxybicyclo[3.2.0]heptan-2-one
SMILESCCOC1(OCC)CC2C(=O)CCC21
InChIInChI=1S/C11H18O3/c1-3-13-11(14-4-2)7-8-9(11)5-6-10(8)12/h8-9H,3-7H2,1-2H3
InChIKeyTYZYJXJGJXVZEG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds4

About 6,6-diethoxybicyclo[3.2.0]heptan-2-one

6,6-diethoxybicyclo[3.2.0]heptan-2-one (PubChem CID 12564365) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6,6-diethoxybicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name6,6-diethoxybicyclo[3.2.0]heptan-2-one
PubChem CID12564365
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6,6-diethoxybicyclo[3.2.0]heptan-2-one
SMILESCCOC1(OCC)CC2C(=O)CCC21
InChIInChI=1S/C11H18O3/c1-3-13-11(14-4-2)7-8-9(11)5-6-10(8)12/h8-9H,3-7H2,1-2H3
InChIKeyTYZYJXJGJXVZEG-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxybicyclo[3.2.0]heptan-2-one?
The IUPAC name of 6,6-diethoxybicyclo[3.2.0]heptan-2-one (CID 12564365) is 6,6-diethoxybicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for 6,6-diethoxybicyclo[3.2.0]heptan-2-one?
The canonical SMILES for 6,6-diethoxybicyclo[3.2.0]heptan-2-one is CCOC1(OCC)CC2C(=O)CCC21.
What is the InChIKey of 6,6-diethoxybicyclo[3.2.0]heptan-2-one?
The InChIKey is TYZYJXJGJXVZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-11(14-4-2)7-8-9(11)5-6-10(8)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 6,6-diethoxybicyclo[3.2.0]heptan-2-one?
6,6-diethoxybicyclo[3.2.0]heptan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxybicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 12564365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).