cyclohexylmethyl (2S)-2-phenylpropanoate

C16H22O2 — CID 134967383

IUPACcyclohexylmethyl (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3/t13-/m0/s1
InChIKeyBAZYFDRPWLWMSD-ZDUSSCGKSA-N
MW246.35 g/mol
LogP3.91
Rot. Bonds4

About cyclohexylmethyl (2S)-2-phenylpropanoate

cyclohexylmethyl (2S)-2-phenylpropanoate (PubChem CID 134967383) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is cyclohexylmethyl (2S)-2-phenylpropanoate.

Molecular Properties

Compound Namecyclohexylmethyl (2S)-2-phenylpropanoate
PubChem CID134967383
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namecyclohexylmethyl (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3/t13-/m0/s1
InChIKeyBAZYFDRPWLWMSD-ZDUSSCGKSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2S)-2-phenylpropanoate?
The IUPAC name of cyclohexylmethyl (2S)-2-phenylpropanoate (CID 134967383) is cyclohexylmethyl (2S)-2-phenylpropanoate.
What is the SMILES notation for cyclohexylmethyl (2S)-2-phenylpropanoate?
The canonical SMILES for cyclohexylmethyl (2S)-2-phenylpropanoate is C[C@H](C(=O)OCC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexylmethyl (2S)-2-phenylpropanoate?
The InChIKey is BAZYFDRPWLWMSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3/t13-/m0/s1.
What are the key properties of cyclohexylmethyl (2S)-2-phenylpropanoate?
cyclohexylmethyl (2S)-2-phenylpropanoate has a molecular weight of 246.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2S)-2-phenylpropanoate is sourced from PubChem (CID 134967383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).