[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate

C17H22O3 — CID 137392181

IUPAC[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
SMILESCC1=CC[C@@H](C(C)(C)O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-12-9-10-14(17(2,3)19)11-15(12)20-16(18)13-7-5-4-6-8-13/h4-9,14-15,19H,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyIRUIETZSNDMDDK-CABCVRRESA-N
MW274.36 g/mol
LogP3.34
Rot. Bonds3

About [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate

[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate (PubChem CID 137392181) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
PubChem CID137392181
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
SMILESCC1=CC[C@@H](C(C)(C)O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-12-9-10-14(17(2,3)19)11-15(12)20-16(18)13-7-5-4-6-8-13/h4-9,14-15,19H,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyIRUIETZSNDMDDK-CABCVRRESA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.34
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

[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (2-methoxyphenyl) carbonate
CID 70494656
4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
CID 70400205
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
CID 59482820
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(1R,2Z,4S)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] benzoate
CID 46886847
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate (CID 137392181) is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate is CC1=CC[C@@H](C(C)(C)O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate?
The InChIKey is IRUIETZSNDMDDK-CABCVRRESA-N. The full InChI is InChI=1S/C17H22O3/c1-12-9-10-14(17(2,3)19)11-15(12)20-16(18)13-7-5-4-6-8-13/h4-9,14-15,19H,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate?
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 137392181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).