ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate

C11H18O4 — CID 44719364

IUPACethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
SMILESCCOC(=O)C(CC)(CC)C(=O)/C=C/O
InChIInChI=1S/C11H18O4/c1-4-11(5-2,9(13)7-8-12)10(14)15-6-3/h7-8,12H,4-6H2,1-3H3/b8-7+
InChIKeyFQUPOFFQKKMBCX-BQYQJAHWSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds6

About ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate

ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate (PubChem CID 44719364) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
PubChem CID44719364
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
SMILESCCOC(=O)C(CC)(CC)C(=O)/C=C/O
InChIInChI=1S/C11H18O4/c1-4-11(5-2,9(13)7-8-12)10(14)15-6-3/h7-8,12H,4-6H2,1-3H3/b8-7+
InChIKeyFQUPOFFQKKMBCX-BQYQJAHWSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
Ethyl (2R)-2-acetyl-2-methylpent-4-enoate
CID 13267393
Ethyl 2-acetyl-2-ethylpent-4-enoate
CID 12728703
3-Acetyl-3-methylpyran-2,4-dione
CID 67200185
2-[2,2-Bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
CID 88762179
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
Ethyl 2-acetyl-3-oxopent-4-enoate
CID 101472802
Ethyl 2-acetyl-6-hydroxy-2-prop-2-enylhex-4-ynoate
CID 140060388
(2-Ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate
CID 169221813
Ethyl 2-acetyl-2-methyl-3-oxopent-4-enoate
CID 174687253

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate?
The IUPAC name of ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate (CID 44719364) is ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate?
The canonical SMILES for ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate is CCOC(=O)C(CC)(CC)C(=O)/C=C/O.
What is the InChIKey of ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate?
The InChIKey is FQUPOFFQKKMBCX-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-11(5-2,9(13)7-8-12)10(14)15-6-3/h7-8,12H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate?
ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate is sourced from PubChem (CID 44719364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).