(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid

C12H16O8 — CID 54721815

IUPAC(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
SMILESCCOC(=O)/C(C(C)=O)=C(\O)[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C12H16O8/c1-4-19-12(18)10(6(2)13)11(17)8(5-9(15)16)20-7(3)14/h8,17H,4-5H2,1-3H3,(H,15,16)/b11-10-/t8-/m0/s1
InChIKeyAETHYQBGAQJAEE-IZXMIOPHSA-N
MW288.25 g/mol
LogP0.36
Rot. Bonds7

About (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid

(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid (PubChem CID 54721815) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
PubChem CID54721815
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
SMILESCCOC(=O)/C(C(C)=O)=C(\O)[C@H](CC(=O)O)OC(C)=O
InChIInChI=1S/C12H16O8/c1-4-19-12(18)10(6(2)13)11(17)8(5-9(15)16)20-7(3)14/h8,17H,4-5H2,1-3H3,(H,15,16)/b11-10-/t8-/m0/s1
InChIKeyAETHYQBGAQJAEE-IZXMIOPHSA-N
XLogP0.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
2-acetyloxybutanedioic acid;ethane
CID 90962940
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
CID 54718914
ethyl 2-oxo(213C)propanoate
CID 71309469
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
CID 130211106
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphorosopropan-2-yl]oxybutanoic acid
CID 130222086
3-acetyloxypentanoic acid
CID 22152680
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid?
The IUPAC name of (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid (CID 54721815) is (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid.
What is the SMILES notation for (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid?
The canonical SMILES for (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid is CCOC(=O)/C(C(C)=O)=C(\O)[C@H](CC(=O)O)OC(C)=O.
What is the InChIKey of (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid?
The InChIKey is AETHYQBGAQJAEE-IZXMIOPHSA-N. The full InChI is InChI=1S/C12H16O8/c1-4-19-12(18)10(6(2)13)11(17)8(5-9(15)16)20-7(3)14/h8,17H,4-5H2,1-3H3,(H,15,16)/b11-10-/t8-/m0/s1.
What are the key properties of (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid?
(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid is sourced from PubChem (CID 54721815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).