(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

C12H20O2 — CID 524259

IUPAC(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CC1(C)CC2(C)C
InChIInChI=1S/C12H20O2/c1-8(13)14-10-5-9-6-12(10,4)7-11(9,2)3/h9-10H,5-7H2,1-4H3
InChIKeyLHDGZUJXYWVZNA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 524259) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID524259
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CC1(C)CC2(C)C
InChIInChI=1S/C12H20O2/c1-8(13)14-10-5-9-6-12(10,4)7-11(9,2)3/h9-10H,5-7H2,1-4H3
InChIKeyLHDGZUJXYWVZNA-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
CID 3317928
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1R,2S,3S,5S,6R,9S,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yl-5-tetracyclo[7.5.0.02,6.011,13]tetradecanyl] acetate
CID 163023701
methyl 6-acetyloxybicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 539335
[(1R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
CID 162945618
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
CID 101380635
CID 101380635
[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 90662154

Frequently Asked Questions

What is the IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (CID 524259) is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1CC2CC1(C)CC2(C)C.
What is the InChIKey of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is LHDGZUJXYWVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(13)14-10-5-9-6-12(10,4)7-11(9,2)3/h9-10H,5-7H2,1-4H3.
What are the key properties of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 524259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).