[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate

C12H18O2 — CID 11435490

IUPAC[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyBKATZVAUANSCKN-GHMZBOCLSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate (PubChem CID 11435490) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
PubChem CID11435490
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyBKATZVAUANSCKN-GHMZBOCLSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

Perillyl acetate
CID 61780
Myrtenyl isovalerate
CID 5319992
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, 2-formate
CID 6429195
Myrtenyl-2-methylbutyrate
CID 90424408
Nopyl acetate
CID 929336
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
Bicyclo(3.1.1)hept-2-ene-2-ethanol, 6,6-dimethyl-, acetate
CID 101604
(-)-Myrtenyl acetate
CID 12635160
Myrtenyl methyl ether
CID 15775107
Verbenyl acetate
CID 118088
Myrtenyl isobutyrate
CID 119853

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The IUPAC name of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate (CID 11435490) is [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate.
What is the SMILES notation for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The canonical SMILES for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate is CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The InChIKey is BKATZVAUANSCKN-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate is sourced from PubChem (CID 11435490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).