[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol

C9H16O3 — CID 131241217

IUPAC[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol
SMILESCC/C=C/[C@@H]1O[C@H](C)O[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-3-4-5-8-9(6-10)12-7(2)11-8/h4-5,7-10H,3,6H2,1-2H3/b5-4+/t7-,8-,9+/m0/s1
InChIKeyHYRIZERGBJTMRI-VSXNJVAHSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds3

About [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol

[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol (PubChem CID 131241217) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol
PubChem CID131241217
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol
SMILESCC/C=C/[C@@H]1O[C@H](C)O[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-3-4-5-8-9(6-10)12-7(2)11-8/h4-5,7-10H,3,6H2,1-2H3/b5-4+/t7-,8-,9+/m0/s1
InChIKeyHYRIZERGBJTMRI-VSXNJVAHSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-1-enyl-3-methyloxirane
CID 57303874
[(2S,3S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]oxiran-2-yl]methanol
CID 53391687
4-(hydroxymethyl)-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620815
(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol
CID 131248780
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]methanol
CID 14191868
[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate
CID 11095401
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
4-(hydroxymethyl)-2-methyl-1,3-dioxan-5-ol
CID 14134374
(4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol
CID 90051132
(E)-3-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]prop-2-enal
CID 102101299
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol (CID 131241217) is [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol is CC/C=C/[C@@H]1O[C@H](C)O[C@@H]1CO.
What is the InChIKey of [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is HYRIZERGBJTMRI-VSXNJVAHSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-8-9(6-10)12-7(2)11-8/h4-5,7-10H,3,6H2,1-2H3/b5-4+/t7-,8-,9+/m0/s1.
What are the key properties of [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol?
[(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-[(E)-but-1-enyl]-2-methyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 131241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).