[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate

C22H30O3 — CID 46886847

IUPAC[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
SMILESCC1=CC[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H](O)C(C)(C)CCC1
InChIInChI=1S/C22H30O3/c1-16-9-8-14-22(3,4)20(23)15-17(2)19(13-12-16)25-21(24)18-10-6-5-7-11-18/h5-7,10-12,15,19-20,23H,8-9,13-14H2,1-4H3/b16-12?,17-15-/t19-,20+/m1/s1
InChIKeyJRSLQKPYZJDQRG-YXPSBTKLSA-N
MW342.48 g/mol
LogP5.07
Rot. Bonds2

About [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate

[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate (PubChem CID 46886847) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
PubChem CID46886847
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
SMILESCC1=CC[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H](O)C(C)(C)CCC1
InChIInChI=1S/C22H30O3/c1-16-9-8-14-22(3,4)20(23)15-17(2)19(13-12-16)25-21(24)18-10-6-5-7-11-18/h5-7,10-12,15,19-20,23H,8-9,13-14H2,1-4H3/b16-12?,17-15-/t19-,20+/m1/s1
InChIKeyJRSLQKPYZJDQRG-YXPSBTKLSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
CID 57340572
(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
CID 75149695
(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate
CID 163040266
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
CID 10685492
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate?
The IUPAC name of [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate (CID 46886847) is [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate.
What is the SMILES notation for [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate?
The canonical SMILES for [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate is CC1=CC[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H](O)C(C)(C)CCC1.
What is the InChIKey of [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate?
The InChIKey is JRSLQKPYZJDQRG-YXPSBTKLSA-N. The full InChI is InChI=1S/C22H30O3/c1-16-9-8-14-22(3,4)20(23)15-17(2)19(13-12-16)25-21(24)18-10-6-5-7-11-18/h5-7,10-12,15,19-20,23H,8-9,13-14H2,1-4H3/b16-12?,17-15-/t19-,20+/m1/s1.
What are the key properties of [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate?
[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate has a molecular weight of 342.48 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate is sourced from PubChem (CID 46886847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).