ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate

C16H22O3 — CID 45112645

IUPACethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](O)C2CCCCC2)cc1
InChIInChI=1S/C16H22O3/c1-2-19-16(18)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h8-12,15,17H,2-7H2,1H3/t15-/m1/s1
InChIKeyKZYSUWJVZLNFMS-OAHLLOKOSA-N
MW262.35 g/mol
LogP3.48
Rot. Bonds4

About ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate

ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate (PubChem CID 45112645) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
PubChem CID45112645
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](O)C2CCCCC2)cc1
InChIInChI=1S/C16H22O3/c1-2-19-16(18)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h8-12,15,17H,2-7H2,1H3/t15-/m1/s1
InChIKeyKZYSUWJVZLNFMS-OAHLLOKOSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate?
The IUPAC name of ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate (CID 45112645) is ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate?
The canonical SMILES for ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate is CCOC(=O)c1ccc([C@H](O)C2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate?
The InChIKey is KZYSUWJVZLNFMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-19-16(18)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h8-12,15,17H,2-7H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate?
ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate is sourced from PubChem (CID 45112645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).