[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate

C18H18O4 — CID 134233326

IUPAC[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
SMILESO=CCC[C@H](O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c19-12-4-7-17(20)13-22-18(21)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-3,5-6,8-12,17,20H,4,7,13H2/t17-/m0/s1
InChIKeyXGNHYXVBIDACIB-KRWDZBQOSA-N
MW298.34 g/mol
LogP2.85
Rot. Bonds7

About [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate

[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate (PubChem CID 134233326) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
PubChem CID134233326
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
SMILESO=CCC[C@H](O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c19-12-4-7-17(20)13-22-18(21)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-3,5-6,8-12,17,20H,4,7,13H2/t17-/m0/s1
InChIKeyXGNHYXVBIDACIB-KRWDZBQOSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid
CID 22797231
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzoate
CID 101417718

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate?
The IUPAC name of [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate (CID 134233326) is [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate is O=CCC[C@H](O)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate?
The InChIKey is XGNHYXVBIDACIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18O4/c19-12-4-7-17(20)13-22-18(21)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-3,5-6,8-12,17,20H,4,7,13H2/t17-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate?
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate is sourced from PubChem (CID 134233326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).