[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate

C20H30O2 — CID 162999924

IUPAC[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CC[C@H]2[C@@H](/C=C/1C)C2(C)C
InChIInChI=1S/C20H30O2/c1-7-14(3)19(21)22-18-11-9-13(2)8-10-16-17(12-15(18)4)20(16,5)6/h7,9,12,16-18H,8,10-11H2,1-6H3/b13-9+,14-7+,15-12+/t16-,17+,18-/m0/s1
InChIKeyZSPXEMQYKDXZCE-FMFFMQBWSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds2

About [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate

[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate (PubChem CID 162999924) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
PubChem CID162999924
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CC[C@H]2[C@@H](/C=C/1C)C2(C)C
InChIInChI=1S/C20H30O2/c1-7-14(3)19(21)22-18-11-9-13(2)8-10-16-17(12-15(18)4)20(16,5)6/h7,9,12,16-18H,8,10-11H2,1-6H3/b13-9+,14-7+,15-12+/t16-,17+,18-/m0/s1
InChIKeyZSPXEMQYKDXZCE-FMFFMQBWSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 163193036
[(6Z,10Z)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 22298494
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate
CID 162847758
(1R,2Z,6E,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
CID 10638118
[(3S,3aS,6E,9R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,5,8,9,12-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 70675884
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate (CID 162999924) is [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C/C=C(\C)CC[C@H]2[C@@H](/C=C/1C)C2(C)C.
What is the InChIKey of [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate?
The InChIKey is ZSPXEMQYKDXZCE-FMFFMQBWSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-14(3)19(21)22-18-11-9-13(2)8-10-16-17(12-15(18)4)20(16,5)6/h7,9,12,16-18H,8,10-11H2,1-6H3/b13-9+,14-7+,15-12+/t16-,17+,18-/m0/s1.
What are the key properties of [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate?
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162999924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).