ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate

C9H14O4 — CID 25208491

IUPACethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C9H14O4/c1-4-13-8(11)6-5-7(10)9(2,3)12/h5-6,12H,4H2,1-3H3/b6-5+
InChIKeyFALOVRRNJUMSAK-AATRIKPKSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate

ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate (PubChem CID 25208491) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate
PubChem CID25208491
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C9H14O4/c1-4-13-8(11)6-5-7(10)9(2,3)12/h5-6,12H,4H2,1-3H3/b6-5+
InChIKeyFALOVRRNJUMSAK-AATRIKPKSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.45
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

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
CID 57337798
Methyl (z)-5-hydroxy-4oxopent-2-enoate
CID 89113366
Ethyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 54688322
5-Acetoxy-4-oxohex-2-enoic acid, methyl ester
CID 5363724
2-(2,6,6-Trimethyl-5-oxopyran-2-yl)ethyl acetate
CID 11053346
Diethyl 4-Oxo-2-pentenedioate
CID 77988510
(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid
CID 89099177
methyl (E)-2,3-dideuterio-5-hydroxy-4-oxopent-2-enoate
CID 90245158
[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate
CID 90440800
(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 101640309
methyl (E)-5-hydroxy-4-oxopent-2-enoate
CID 117915915

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate?
The IUPAC name of ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate (CID 25208491) is ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate is CCOC(=O)/C=C/C(=O)C(C)(C)O.
What is the InChIKey of ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate?
The InChIKey is FALOVRRNJUMSAK-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-8(11)6-5-7(10)9(2,3)12/h5-6,12H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate?
ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 25208491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).