(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate

C11H16O2 — CID 5112917

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate
SMILESCC(=O)OC1=CCC2CC1C2(C)C
InChIInChI=1S/C11H16O2/c1-7(12)13-10-5-4-8-6-9(10)11(8,2)3/h5,8-9H,4,6H2,1-3H3
InChIKeyNDZMNXNMVVXBAF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.50
Rot. Bonds1

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate (PubChem CID 5112917) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate
PubChem CID5112917
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate
SMILESCC(=O)OC1=CCC2CC1C2(C)C
InChIInChI=1S/C11H16O2/c1-7(12)13-10-5-4-8-6-9(10)11(8,2)3/h5,8-9H,4,6H2,1-3H3
InChIKeyNDZMNXNMVVXBAF-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate (CID 5112917) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate is CC(=O)OC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate?
The InChIKey is NDZMNXNMVVXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(12)13-10-5-4-8-6-9(10)11(8,2)3/h5,8-9H,4,6H2,1-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate has a molecular weight of 180.25 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl) acetate is sourced from PubChem (CID 5112917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).