(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate

C12H16O2 — CID 22754183

IUPAC(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
SMILESCCC1=C(COC(C)=O)C2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-11-9-4-5-10(6-9)12(11)7-14-8(2)13/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyNPTIXQYPVHOHMZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds3

About (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate

(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate (PubChem CID 22754183) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate.

Molecular Properties

Compound Name(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
PubChem CID22754183
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
SMILESCCC1=C(COC(C)=O)C2C=CC1C2
InChIInChI=1S/C12H16O2/c1-3-11-9-4-5-10(6-9)12(11)7-14-8(2)13/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyNPTIXQYPVHOHMZ-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The IUPAC name of (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate (CID 22754183) is (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate.
What is the SMILES notation for (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The canonical SMILES for (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate is CCC1=C(COC(C)=O)C2C=CC1C2.
What is the InChIKey of (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The InChIKey is NPTIXQYPVHOHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-11-9-4-5-10(6-9)12(11)7-14-8(2)13/h4-5,9-10H,3,6-7H2,1-2H3.
What are the key properties of (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
(3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate is sourced from PubChem (CID 22754183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).