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

C9H14O4 — CID 15422414

IUPACethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@](C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-4-13-8(11)5-6-9(3,12)7(2)10/h5-6,12H,4H2,1-3H3/b6-5+/t9-/m1/s1
InChIKeyDOIJKKUSVKURKL-VUHVRTRXSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

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

ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate (PubChem CID 15422414) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate
PubChem CID15422414
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@](C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-4-13-8(11)5-6-9(3,12)7(2)10/h5-6,12H,4H2,1-3H3/b6-5+/t9-/m1/s1
InChIKeyDOIJKKUSVKURKL-VUHVRTRXSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate?
The IUPAC name of ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate (CID 15422414) is ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate is CCOC(=O)/C=C/[C@@](C)(O)C(C)=O.
What is the InChIKey of ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate?
The InChIKey is DOIJKKUSVKURKL-VUHVRTRXSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-8(11)5-6-9(3,12)7(2)10/h5-6,12H,4H2,1-3H3/b6-5+/t9-/m1/s1.
What are the key properties of ethyl (E,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate?
ethyl (E,4R)-4-hydroxy-4-methyl-5-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,4R)-4-hydroxy-4-methyl-5-oxohex-2-enoate is sourced from PubChem (CID 15422414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).