(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate

C12H18O2 — CID 59748330

IUPAC(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCCCC1C2C=CC(C2)C1OC(C)=O
InChIInChI=1S/C12H18O2/c1-3-4-11-9-5-6-10(7-9)12(11)14-8(2)13/h5-6,9-12H,3-4,7H2,1-2H3
InChIKeyFYVVDAABUVUKLG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate

(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate (PubChem CID 59748330) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate.

Molecular Properties

Compound Name(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
PubChem CID59748330
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
SMILESCCCC1C2C=CC(C2)C1OC(C)=O
InChIInChI=1S/C12H18O2/c1-3-4-11-9-5-6-10(7-9)12(11)14-8(2)13/h5-6,9-12H,3-4,7H2,1-2H3
InChIKeyFYVVDAABUVUKLG-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
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-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The IUPAC name of (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate (CID 59748330) is (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate.
What is the SMILES notation for (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The canonical SMILES for (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate is CCCC1C2C=CC(C2)C1OC(C)=O.
What is the InChIKey of (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
The InChIKey is FYVVDAABUVUKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-11-9-5-6-10(7-9)12(11)14-8(2)13/h5-6,9-12H,3-4,7H2,1-2H3.
What are the key properties of (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate?
(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate is sourced from PubChem (CID 59748330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).