ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate

C10H16O4 — CID 19884516

IUPACethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
SMILESCCOC(=O)C(/C=C/CCO)C(C)=O
InChIInChI=1S/C10H16O4/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h4,6,9,11H,3,5,7H2,1-2H3/b6-4+
InChIKeyGUXUWFNMPMEGFO-GQCTYLIASA-N
MW200.23 g/mol
LogP0.69
Rot. Bonds6

About ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate

ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate (PubChem CID 19884516) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
PubChem CID19884516
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
SMILESCCOC(=O)C(/C=C/CCO)C(C)=O
InChIInChI=1S/C10H16O4/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h4,6,9,11H,3,5,7H2,1-2H3/b6-4+
InChIKeyGUXUWFNMPMEGFO-GQCTYLIASA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl 6,7-dihydroxyhept-4-enoate
CID 53423872
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249
ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid
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ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
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CID 102459005

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate?
The IUPAC name of ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate (CID 19884516) is ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate is CCOC(=O)C(/C=C/CCO)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate?
The InChIKey is GUXUWFNMPMEGFO-GQCTYLIASA-N. The full InChI is InChI=1S/C10H16O4/c1-3-14-10(13)9(8(2)12)6-4-5-7-11/h4,6,9,11H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate?
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate is sourced from PubChem (CID 19884516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).