propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate

C15H18O4 — CID 102213059

IUPACpropan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate
SMILESCC(C)OC(=O)/C=C/[C@H](O)C(C=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-11(2)19-15(18)9-8-14(17)13(10-16)12-6-4-3-5-7-12/h3-11,13-14,17H,1-2H3/b9-8+/t13?,14-/m0/s1
InChIKeyRQQJVZBYRBVNQH-AITJRSKKSA-N
MW262.31 g/mol
LogP1.84
Rot. Bonds6

About propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate

propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate (PubChem CID 102213059) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate
PubChem CID102213059
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namepropan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate
SMILESCC(C)OC(=O)/C=C/[C@H](O)C(C=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-11(2)19-15(18)9-8-14(17)13(10-16)12-6-4-3-5-7-12/h3-11,13-14,17H,1-2H3/b9-8+/t13?,14-/m0/s1
InChIKeyRQQJVZBYRBVNQH-AITJRSKKSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11773643
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
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dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate?
The IUPAC name of propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate (CID 102213059) is propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate.
What is the SMILES notation for propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate?
The canonical SMILES for propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate is CC(C)OC(=O)/C=C/[C@H](O)C(C=O)c1ccccc1.
What is the InChIKey of propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate?
The InChIKey is RQQJVZBYRBVNQH-AITJRSKKSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(2)19-15(18)9-8-14(17)13(10-16)12-6-4-3-5-7-12/h3-11,13-14,17H,1-2H3/b9-8+/t13?,14-/m0/s1.
What are the key properties of propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate?
propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,4S)-4-hydroxy-6-oxo-5-phenylhex-2-enoate is sourced from PubChem (CID 102213059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).