methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate

C12H20O6 — CID 155932261

IUPACmethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate
SMILESCCC[C@@]1(C(=O)OC)OC(C)(C)O/C1=C(\O)OC
InChIInChI=1S/C12H20O6/c1-6-7-12(10(14)16-5)8(9(13)15-4)17-11(2,3)18-12/h13H,6-7H2,1-5H3/b9-8+/t12-/m1/s1
InChIKeyVGEXINLYBKCRSO-IDVQTMNDSA-N
MW260.29 g/mol
LogP1.85
Rot. Bonds4

About methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate

methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate (PubChem CID 155932261) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate
PubChem CID155932261
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate
SMILESCCC[C@@]1(C(=O)OC)OC(C)(C)O/C1=C(\O)OC
InChIInChI=1S/C12H20O6/c1-6-7-12(10(14)16-5)8(9(13)15-4)17-11(2,3)18-12/h13H,6-7H2,1-5H3/b9-8+/t12-/m1/s1
InChIKeyVGEXINLYBKCRSO-IDVQTMNDSA-N
XLogP1.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate (CID 155932261) is methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate is CCC[C@@]1(C(=O)OC)OC(C)(C)O/C1=C(\O)OC.
What is the InChIKey of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate?
The InChIKey is VGEXINLYBKCRSO-IDVQTMNDSA-N. The full InChI is InChI=1S/C12H20O6/c1-6-7-12(10(14)16-5)8(9(13)15-4)17-11(2,3)18-12/h13H,6-7H2,1-5H3/b9-8+/t12-/m1/s1.
What are the key properties of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-4-propyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 155932261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).