2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate

C14H18O4 — CID 169491826

IUPAC2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
SMILESC[C@H](O)C(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(15)13(16)7-8-14(17)18-10-9-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t11-/m0/s1
InChIKeyCBRTUJLHRMPSSF-NSHDSACASA-N
MW250.29 g/mol
LogP1.50
Rot. Bonds7

About 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate

2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate (PubChem CID 169491826) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate.

Molecular Properties

Compound Name2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
PubChem CID169491826
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
SMILESC[C@H](O)C(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(15)13(16)7-8-14(17)18-10-9-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t11-/m0/s1
InChIKeyCBRTUJLHRMPSSF-NSHDSACASA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 4-methylpentanoate
CID 69256004
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
bis(3-phenylpropyl) hexanedioate
CID 59854363
8-methylnonyl 3-phenylpropanoate
CID 129279386
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
CID 123103841

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate?
The IUPAC name of 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate (CID 169491826) is 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate.
What is the SMILES notation for 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate?
The canonical SMILES for 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate is C[C@H](O)C(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate?
The InChIKey is CBRTUJLHRMPSSF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O4/c1-11(15)13(16)7-8-14(17)18-10-9-12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate?
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate has a molecular weight of 250.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate is sourced from PubChem (CID 169491826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).