[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate

C13H22O2 — CID 12027034

IUPAC[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@@H](C(C)(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C13H22O2/c1-9-6-7-11(13(3,4)5)8-12(9)15-10(2)14/h11-12H,1,6-8H2,2-5H3/t11-,12-/m1/s1
InChIKeyYGLUFJIKRDVLCF-VXGBXAGGSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds1

About [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate

[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate (PubChem CID 12027034) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
PubChem CID12027034
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@@H](C(C)(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C13H22O2/c1-9-6-7-11(13(3,4)5)8-12(9)15-10(2)14/h11-12H,1,6-8H2,2-5H3/t11-,12-/m1/s1
InChIKeyYGLUFJIKRDVLCF-VXGBXAGGSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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

cis-(1S,5R)-5-tert-butyl-2-methylidenecyclohexan-1-ol
CID 12027036
4-(5-tert-butyl-2-methylidenecyclohexyl)butan-2-one
CID 162758420
[(1R,3R)-3-tert-butylcyclohexyl] acetate
CID 22861757
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(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
3-(5-tert-butyl-2-methylidenecyclohexyl)propan-1-ol
CID 162758423
(4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-yl) acetate
CID 72733755
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
2-(4-tert-butylcyclohexylidene)ethenyl acetate
CID 44520663

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate?
The IUPAC name of [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate (CID 12027034) is [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate is C=C1CC[C@@H](C(C)(C)C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate?
The InChIKey is YGLUFJIKRDVLCF-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-7-11(13(3,4)5)8-12(9)15-10(2)14/h11-12H,1,6-8H2,2-5H3/t11-,12-/m1/s1.
What are the key properties of [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate?
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate is sourced from PubChem (CID 12027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).