[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C19H27F3O3 — CID 11653394

IUPAC[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@@H](C)CCCC(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-14(2)9-8-10-15(3)13-25-17(23)18(24-4,19(20,21)22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t15-,18+/m0/s1
InChIKeyVCZFACAYEANUKP-MAUKXSAKSA-N
MW360.42 g/mol
LogP5.10
Rot. Bonds9

About [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11653394) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11653394
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@@H](C)CCCC(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-14(2)9-8-10-15(3)13-25-17(23)18(24-4,19(20,21)22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t15-,18+/m0/s1
InChIKeyVCZFACAYEANUKP-MAUKXSAKSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-methyl-3-phenylglycidate
CID 6501
Methoxyphenylacetic acid
CID 107202
Benzyl laurate
CID 8791
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
Benzyl caprate
CID 562246
Ethoxydiphenylacetic acid
CID 24119
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Mosher's acid
CID 86531
Benzyl nonanoate
CID 80960
Diphenylmethoxyacetic acid
CID 30620
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11653394) is [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC[C@@H](C)CCCC(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VCZFACAYEANUKP-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-14(2)9-8-10-15(3)13-25-17(23)18(24-4,19(20,21)22)16-11-6-5-7-12-16/h5-7,11-12,14-15H,8-10,13H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 360.42 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-dimethylheptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11653394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).