methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate

C14H22O4 — CID 102057421

IUPACmethyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
SMILESCOC(=O)C(O)(CC(C)=O)C/C(C)=C/C=C(C)C
InChIInChI=1S/C14H22O4/c1-10(2)6-7-11(3)8-14(17,9-12(4)15)13(16)18-5/h6-7,17H,8-9H2,1-5H3/b11-7+
InChIKeyXTDPYCLTMXXXSQ-YRNVUSSQSA-N
MW254.33 g/mol
LogP2.17
Rot. Bonds6

About methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate

methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate (PubChem CID 102057421) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
PubChem CID102057421
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
SMILESCOC(=O)C(O)(CC(C)=O)C/C(C)=C/C=C(C)C
InChIInChI=1S/C14H22O4/c1-10(2)6-7-11(3)8-14(17,9-12(4)15)13(16)18-5/h6-7,17H,8-9H2,1-5H3/b11-7+
InChIKeyXTDPYCLTMXXXSQ-YRNVUSSQSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate?
The IUPAC name of methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate (CID 102057421) is methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate.
What is the SMILES notation for methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate?
The canonical SMILES for methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate is COC(=O)C(O)(CC(C)=O)C/C(C)=C/C=C(C)C.
What is the InChIKey of methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate?
The InChIKey is XTDPYCLTMXXXSQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)6-7-11(3)8-14(17,9-12(4)15)13(16)18-5/h6-7,17H,8-9H2,1-5H3/b11-7+.
What are the key properties of methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate?
methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate has a molecular weight of 254.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate is sourced from PubChem (CID 102057421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).