[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate

C17H22O3 — CID 162661267

IUPAC[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate
SMILESCC(C)(O)[C@@H]1CC=C(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22O3/c1-17(2,19)15-10-8-13(9-11-15)12-20-16(18)14-6-4-3-5-7-14/h3-8,15,19H,9-12H2,1-2H3/t15-/m1/s1
InChIKeyVQZRRDKYQBNHHG-OAHLLOKOSA-N
MW274.36 g/mol
LogP3.34
Rot. Bonds4

About [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate

[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate (PubChem CID 162661267) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate
PubChem CID162661267
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate
SMILESCC(C)(O)[C@@H]1CC=C(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22O3/c1-17(2,19)15-10-8-13(9-11-15)12-20-16(18)14-6-4-3-5-7-14/h3-8,15,19H,9-12H2,1-2H3/t15-/m1/s1
InChIKeyVQZRRDKYQBNHHG-OAHLLOKOSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate?
The IUPAC name of [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate (CID 162661267) is [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate is CC(C)(O)[C@@H]1CC=C(COC(=O)c2ccccc2)CC1.
What is the InChIKey of [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate?
The InChIKey is VQZRRDKYQBNHHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2,19)15-10-8-13(9-11-15)12-20-16(18)14-6-4-3-5-7-14/h3-8,15,19H,9-12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate?
[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 162661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).