ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate

C13H20O3 — CID 102376490

IUPACethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate
SMILESCCOC(=O)C1CC=C2CC1CCCC2O
InChIInChI=1S/C13H20O3/c1-2-16-13(15)11-7-6-10-8-9(11)4-3-5-12(10)14/h6,9,11-12,14H,2-5,7-8H2,1H3
InChIKeyAZXGGBFZNGCIGG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds2

About ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate

ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate (PubChem CID 102376490) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate
PubChem CID102376490
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate
SMILESCCOC(=O)C1CC=C2CC1CCCC2O
InChIInChI=1S/C13H20O3/c1-2-16-13(15)11-7-6-10-8-9(11)4-3-5-12(10)14/h6,9,11-12,14H,2-5,7-8H2,1H3
InChIKeyAZXGGBFZNGCIGG-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate?
The IUPAC name of ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate (CID 102376490) is ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate.
What is the SMILES notation for ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate?
The canonical SMILES for ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate is CCOC(=O)C1CC=C2CC1CCCC2O.
What is the InChIKey of ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate?
The InChIKey is AZXGGBFZNGCIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-16-13(15)11-7-6-10-8-9(11)4-3-5-12(10)14/h6,9,11-12,14H,2-5,7-8H2,1H3.
What are the key properties of ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate?
ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxybicyclo[4.3.1]dec-1(9)-ene-7-carboxylate is sourced from PubChem (CID 102376490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).