(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate

C12H18O2 — CID 15937134

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate
SMILESCC(=O)OC1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h7,9H,5-6H2,1-4H3
InChIKeyDYAPSTFZXBTHAH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.89
Rot. Bonds1

About (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate (PubChem CID 15937134) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate
PubChem CID15937134
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate
SMILESCC(=O)OC1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h7,9H,5-6H2,1-4H3
InChIKeyDYAPSTFZXBTHAH-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate (CID 15937134) is (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate is CC(=O)OC1=CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate?
The InChIKey is DYAPSTFZXBTHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h7,9H,5-6H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate has a molecular weight of 194.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) acetate is sourced from PubChem (CID 15937134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).