(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate

C13H20O3 — CID 91699569

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate
SMILESCCOC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H20O3/c1-4-15-12(14)16-8-9-5-6-10-7-11(9)13(10,2)3/h5,10-11H,4,6-8H2,1-3H3
InChIKeyFXUQWEPTCASLSK-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.15
Rot. Bonds3

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate (PubChem CID 91699569) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate
PubChem CID91699569
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate
SMILESCCOC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H20O3/c1-4-15-12(14)16-8-9-5-6-10-7-11(9)13(10,2)3/h5,10-11H,4,6-8H2,1-3H3
InChIKeyFXUQWEPTCASLSK-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate (CID 91699569) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate is CCOC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate?
The InChIKey is FXUQWEPTCASLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-12(14)16-8-9-5-6-10-7-11(9)13(10,2)3/h5,10-11H,4,6-8H2,1-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate has a molecular weight of 224.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl ethyl carbonate is sourced from PubChem (CID 91699569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).