methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate

C12H18O5 — CID 101389443

IUPACmethyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate
SMILESC=C/C=C(\CCOC(C)=O)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-10(7-8-17-9(2)13)12(3,15)11(14)16-4/h5-6,15H,1,7-8H2,2-4H3/b10-6+/t12-/m1/s1
InChIKeyBVOBHXRDCAHMQZ-GCZGVDRJSA-N
MW242.27 g/mol
LogP0.98
Rot. Bonds6

About methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate

methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate (PubChem CID 101389443) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate
PubChem CID101389443
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate
SMILESC=C/C=C(\CCOC(C)=O)[C@@](C)(O)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-10(7-8-17-9(2)13)12(3,15)11(14)16-4/h5-6,15H,1,7-8H2,2-4H3/b10-6+/t12-/m1/s1
InChIKeyBVOBHXRDCAHMQZ-GCZGVDRJSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate (CID 101389443) is methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate is C=C/C=C(\CCOC(C)=O)[C@@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate?
The InChIKey is BVOBHXRDCAHMQZ-GCZGVDRJSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-10(7-8-17-9(2)13)12(3,15)11(14)16-4/h5-6,15H,1,7-8H2,2-4H3/b10-6+/t12-/m1/s1.
What are the key properties of methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate?
methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate has a molecular weight of 242.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate is sourced from PubChem (CID 101389443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).