[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol

C9H16O4 — CID 23240872

IUPAC[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol
SMILESC/C=C(\C)C1O[C@H](CO)[C@@H](CO)O1
InChIInChI=1S/C9H16O4/c1-3-6(2)9-12-7(4-10)8(5-11)13-9/h3,7-11H,4-5H2,1-2H3/b6-3+/t7-,8-/m1/s1
InChIKeyWNUWLVYFOZGHHG-DZPDEKMQSA-N
MW188.22 g/mol
LogP0.05
Rot. Bonds3

About [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol

[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 23240872) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID23240872
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol
SMILESC/C=C(\C)C1O[C@H](CO)[C@@H](CO)O1
InChIInChI=1S/C9H16O4/c1-3-6(2)9-12-7(4-10)8(5-11)13-9/h3,7-11H,4-5H2,1-2H3/b6-3+/t7-,8-/m1/s1
InChIKeyWNUWLVYFOZGHHG-DZPDEKMQSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol with MolForge

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Related Compounds

[2-[(E)-but-2-en-2-yl]-1,3-dioxolan-4-yl]methanol;ethane
CID 145109293
2-but-2-en-2-yl-1,3-dioxetane
CID 123232646
[(2R,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 71401983
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451
[(2S,3S,5R,6R)-3-(hydroxymethyl)-5,6-dimethoxy-1,4-dioxan-2-yl]methanol
CID 166639551
(2R,3R,5R)-5-[(E)-but-2-en-2-yl]-2-ethyloxolan-3-ol
CID 72695873
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
CID 71423453
[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methanol
CID 55301080
[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol
CID 59992924
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol (CID 23240872) is [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol is C/C=C(\C)C1O[C@H](CO)[C@@H](CO)O1.
What is the InChIKey of [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is WNUWLVYFOZGHHG-DZPDEKMQSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-6(2)9-12-7(4-10)8(5-11)13-9/h3,7-11H,4-5H2,1-2H3/b6-3+/t7-,8-/m1/s1.
What are the key properties of [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol?
[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 188.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 23240872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).