ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate

C16H20O4 — CID 102450906

IUPACethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@@H](O)C(C)=O
InChIInChI=1S/C16H20O4/c1-3-20-15(18)10-9-14(16(19)12(2)17)11-13-7-5-4-6-8-13/h4-10,14,16,19H,3,11H2,1-2H3/b10-9+/t14-,16-/m0/s1
InChIKeyJCQZUZVCMYFCRK-OOCSTFOJSA-N
MW276.33 g/mol
LogP1.91
Rot. Bonds7

About ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate

ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate (PubChem CID 102450906) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
PubChem CID102450906
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@@H](O)C(C)=O
InChIInChI=1S/C16H20O4/c1-3-20-15(18)10-9-14(16(19)12(2)17)11-13-7-5-4-6-8-13/h4-10,14,16,19H,3,11H2,1-2H3/b10-9+/t14-,16-/m0/s1
InChIKeyJCQZUZVCMYFCRK-OOCSTFOJSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59950522
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4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
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diethyl (3S)-2-benzyl-3-hydroxybutanedioate
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(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
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CID 101166628

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate (CID 102450906) is ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate is CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@@H](O)C(C)=O.
What is the InChIKey of ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate?
The InChIKey is JCQZUZVCMYFCRK-OOCSTFOJSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-20-15(18)10-9-14(16(19)12(2)17)11-13-7-5-4-6-8-13/h4-10,14,16,19H,3,11H2,1-2H3/b10-9+/t14-,16-/m0/s1.
What are the key properties of ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate?
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate is sourced from PubChem (CID 102450906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).