[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate

C12H18O2 — CID 58065069

IUPAC[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
SMILESCC(=O)OC1(C)C=CC2C[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-12(4)6-5-9-7-10(12)11(9,2)3/h5-6,9-10H,7H2,1-4H3/t9?,10-,12?/m0/s1
InChIKeyLOEQWAGKFSLDQD-YZRBJQDESA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate

[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate (PubChem CID 58065069) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate.

Molecular Properties

Compound Name[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
PubChem CID58065069
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
SMILESCC(=O)OC1(C)C=CC2C[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-8(13)14-12(4)6-5-9-7-10(12)11(9,2)3/h5-6,9-10H,7H2,1-4H3/t9?,10-,12?/m0/s1
InChIKeyLOEQWAGKFSLDQD-YZRBJQDESA-N
XLogP2.54
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 ≤ 52.54
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

2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid
CID 70982468
(1S,2S,5S)-2-ethenyl-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 101408374
(1,4-dihydroxycyclopent-2-en-1-yl) acetate
CID 19431186
(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
CID 121002561
1-bicyclo[3.3.2]decanyl acetate
CID 14119621
(7-ethenyl-2-methyl-2-tetracyclo[5.2.1.03,8.05,8]decanyl) acetate
CID 123177438
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
(2,7-dimethyl-2-tricyclo[3.3.1.03,9]nonanyl) acetate
CID 147677229
(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate
CID 102375217
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The IUPAC name of [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate (CID 58065069) is [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate.
What is the SMILES notation for [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The canonical SMILES for [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate is CC(=O)OC1(C)C=CC2C[C@H]1C2(C)C.
What is the InChIKey of [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The InChIKey is LOEQWAGKFSLDQD-YZRBJQDESA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)14-12(4)6-5-9-7-10(12)11(9,2)3/h5-6,9-10H,7H2,1-4H3/t9?,10-,12?/m0/s1.
What are the key properties of [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate is sourced from PubChem (CID 58065069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).