ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate

C14H20O3 — CID 101035648

IUPACethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyONUJGTBQPQEEBB-AAEUAGOBSA-N
MW236.31 g/mol
LogP2.18
Rot. Bonds6

About ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate

ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate (PubChem CID 101035648) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
PubChem CID101035648
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyONUJGTBQPQEEBB-AAEUAGOBSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Benzenepentanoic acid
CID 16757
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Tropic acid
CID 10726
Fencibutirol
CID 71170

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate (CID 101035648) is ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate is CCOC(=O)[C@@H](C)[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
The InChIKey is ONUJGTBQPQEEBB-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate?
ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate has a molecular weight of 236.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 101035648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).