ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate

C12H16O3 — CID 11715430

IUPACethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate
SMILESCCOC(=O)C1=C2C(=CC(C)(C)C2O)C1
InChIInChI=1S/C12H16O3/c1-4-15-11(14)8-5-7-6-12(2,3)10(13)9(7)8/h6,10,13H,4-5H2,1-3H3
InChIKeyHEJDKTOFQOJRSI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds2

About ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate

ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate (PubChem CID 11715430) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate
PubChem CID11715430
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate
SMILESCCOC(=O)C1=C2C(=CC(C)(C)C2O)C1
InChIInChI=1S/C12H16O3/c1-4-15-11(14)8-5-7-6-12(2,3)10(13)9(7)8/h6,10,13H,4-5H2,1-3H3
InChIKeyHEJDKTOFQOJRSI-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate?
The IUPAC name of ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate (CID 11715430) is ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate is CCOC(=O)C1=C2C(=CC(C)(C)C2O)C1.
What is the InChIKey of ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate?
The InChIKey is HEJDKTOFQOJRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-11(14)8-5-7-6-12(2,3)10(13)9(7)8/h6,10,13H,4-5H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate?
ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3,3-dimethylbicyclo[3.2.0]hepta-1,5-diene-6-carboxylate is sourced from PubChem (CID 11715430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).