ethyl 4-acetyl-5-hydroxyhex-4-enoate

C10H16O4 — CID 539072

IUPACethyl 4-acetyl-5-hydroxyhex-4-enoate
SMILESCCOC(=O)CCC(C(C)=O)=C(C)O
InChIInChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h11H,4-6H2,1-3H3
InChIKeyCVPCFJRJUCNUJG-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-acetyl-5-hydroxyhex-4-enoate

ethyl 4-acetyl-5-hydroxyhex-4-enoate (PubChem CID 539072) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 4-acetyl-5-hydroxyhex-4-enoate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-hydroxyhex-4-enoate
PubChem CID539072
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 4-acetyl-5-hydroxyhex-4-enoate
SMILESCCOC(=O)CCC(C(C)=O)=C(C)O
InChIInChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h11H,4-6H2,1-3H3
InChIKeyCVPCFJRJUCNUJG-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-hydroxyhex-4-enoate?
The IUPAC name of ethyl 4-acetyl-5-hydroxyhex-4-enoate (CID 539072) is ethyl 4-acetyl-5-hydroxyhex-4-enoate.
What is the SMILES notation for ethyl 4-acetyl-5-hydroxyhex-4-enoate?
The canonical SMILES for ethyl 4-acetyl-5-hydroxyhex-4-enoate is CCOC(=O)CCC(C(C)=O)=C(C)O.
What is the InChIKey of ethyl 4-acetyl-5-hydroxyhex-4-enoate?
The InChIKey is CVPCFJRJUCNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h11H,4-6H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-hydroxyhex-4-enoate?
ethyl 4-acetyl-5-hydroxyhex-4-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-hydroxyhex-4-enoate is sourced from PubChem (CID 539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).