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

C11H14O2 — CID 22754190

IUPAC(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
SMILESCC(=O)OCC1=C(C)C2C=CC1C2
InChIInChI=1S/C11H14O2/c1-7-9-3-4-10(5-9)11(7)6-13-8(2)12/h3-4,9-10H,5-6H2,1-2H3
InChIKeyYQWDASUENDUICL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds2

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

(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate (PubChem CID 22754190) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
PubChem CID22754190
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
SMILESCC(=O)OCC1=C(C)C2C=CC1C2
InChIInChI=1S/C11H14O2/c1-7-9-3-4-10(5-9)11(7)6-13-8(2)12/h3-4,9-10H,5-6H2,1-2H3
InChIKeyYQWDASUENDUICL-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
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-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The IUPAC name of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate (CID 22754190) is (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate.
What is the SMILES notation for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The canonical SMILES for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate is CC(=O)OCC1=C(C)C2C=CC1C2.
What is the InChIKey of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
The InChIKey is YQWDASUENDUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-9-3-4-10(5-9)11(7)6-13-8(2)12/h3-4,9-10H,5-6H2,1-2H3.
What are the key properties of (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate?
(3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate has a molecular weight of 178.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate is sourced from PubChem (CID 22754190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).