methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate

C10H16O4 — CID 125475720

IUPACmethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C/C=O
InChIInChI=1S/C10H16O4/c1-7(5-6-11)8(12)10(2,3)9(13)14-4/h5-6,8,12H,1-4H3/b7-5+/t8-/m1/s1
InChIKeyDJIRWNNJQYOUMV-WVXIBAHESA-N
MW200.23 g/mol
LogP0.69
Rot. Bonds4

About methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate

methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate (PubChem CID 125475720) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate.

Molecular Properties

Compound Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate
PubChem CID125475720
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C/C=O
InChIInChI=1S/C10H16O4/c1-7(5-6-11)8(12)10(2,3)9(13)14-4/h5-6,8,12H,1-4H3/b7-5+/t8-/m1/s1
InChIKeyDJIRWNNJQYOUMV-WVXIBAHESA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate?
The IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate (CID 125475720) is methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate.
What is the SMILES notation for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate?
The canonical SMILES for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate is COC(=O)C(C)(C)[C@H](O)/C(C)=C/C=O.
What is the InChIKey of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate?
The InChIKey is DJIRWNNJQYOUMV-WVXIBAHESA-N. The full InChI is InChI=1S/C10H16O4/c1-7(5-6-11)8(12)10(2,3)9(13)14-4/h5-6,8,12H,1-4H3/b7-5+/t8-/m1/s1.
What are the key properties of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate?
methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-6-oxohex-4-enoate is sourced from PubChem (CID 125475720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).