[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate

C20H32O3 — CID 162847758

IUPAC[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1/C=C(\C)[C@@H](O)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C20H32O3/c1-7-15(3)19(22)23-18-13-16(4)17(21)11-10-14(2)9-8-12-20(18,5)6/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7+,16-13+/t17-,18+/m0/s1
InChIKeyVNKIHXUIEBJFOC-NBNWQDEMSA-N
MW320.47 g/mol
LogP4.72
Rot. Bonds2

About [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate

[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 162847758) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate
PubChem CID162847758
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1/C=C(\C)[C@@H](O)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C20H32O3/c1-7-15(3)19(22)23-18-13-16(4)17(21)11-10-14(2)9-8-12-20(18,5)6/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7+,16-13+/t17-,18+/m0/s1
InChIKeyVNKIHXUIEBJFOC-NBNWQDEMSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
CID 101288321
[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
CID 57340572
[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
CID 23266000
[(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
(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
CID 75149695
[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
CID 46886847
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162995003
[(3aR,4R,6E,9R,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 162848252
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate (CID 162847758) is [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1/C=C(\C)[C@@H](O)C/C=C(\C)CCCC1(C)C.
What is the InChIKey of [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is VNKIHXUIEBJFOC-NBNWQDEMSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-15(3)19(22)23-18-13-16(4)17(21)11-10-14(2)9-8-12-20(18,5)6/h7,10,13,17-18,21H,8-9,11-12H2,1-6H3/b14-10+,15-7+,16-13+/t17-,18+/m0/s1.
What are the key properties of [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate?
[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162847758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).