methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate

C12H20O6 — CID 25180401

IUPACmethyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
SMILESC=C[C@@H](O)[C@@H](/C=C/C(=O)OC)OCOCCOC
InChIInChI=1S/C12H20O6/c1-4-10(13)11(5-6-12(14)16-3)18-9-17-8-7-15-2/h4-6,10-11,13H,1,7-9H2,2-3H3/b6-5+/t10-,11-/m1/s1
InChIKeyJJFFFGFVVXKXSY-XIJCSBCJSA-N
MW260.29 g/mol
LogP0.27
Rot. Bonds10

About methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate

methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate (PubChem CID 25180401) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
PubChem CID25180401
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
SMILESC=C[C@@H](O)[C@@H](/C=C/C(=O)OC)OCOCCOC
InChIInChI=1S/C12H20O6/c1-4-10(13)11(5-6-12(14)16-3)18-9-17-8-7-15-2/h4-6,10-11,13H,1,7-9H2,2-3H3/b6-5+/t10-,11-/m1/s1
InChIKeyJJFFFGFVVXKXSY-XIJCSBCJSA-N
XLogP0.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate?
The IUPAC name of methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate (CID 25180401) is methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate?
The canonical SMILES for methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate is C=C[C@@H](O)[C@@H](/C=C/C(=O)OC)OCOCCOC.
What is the InChIKey of methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate?
The InChIKey is JJFFFGFVVXKXSY-XIJCSBCJSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-10(13)11(5-6-12(14)16-3)18-9-17-8-7-15-2/h4-6,10-11,13H,1,7-9H2,2-3H3/b6-5+/t10-,11-/m1/s1.
What are the key properties of methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate?
methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate has a molecular weight of 260.29 g/mol, XLogP of 0.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate is sourced from PubChem (CID 25180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).