[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol

C8H14O2 — CID 16752800

IUPAC[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
SMILESC=CCC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C8H14O2/c1-3-4-5-8(2)7(6-9)10-8/h3,7,9H,1,4-6H2,2H3/t7-,8-/m0/s1
InChIKeyPEGULHDZEGCFBQ-YUMQZZPRSA-N
MW142.20 g/mol
LogP1.10
Rot. Bonds4

About [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol

[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol (PubChem CID 16752800) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
PubChem CID16752800
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
SMILESC=CCC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C8H14O2/c1-3-4-5-8(2)7(6-9)10-8/h3,7,9H,1,4-6H2,2H3/t7-,8-/m0/s1
InChIKeyPEGULHDZEGCFBQ-YUMQZZPRSA-N
XLogP1.10
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,10-Dimethyl-2-(oxiran-2-yl)undeca-5,9-dien-2-ol
CID 75987722
Oxiranemethanol, 3-methyl-3-(4-methyl-3-pentenyl)-
CID 530403
Linalool oxide (5-ring)
CID 102611
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 10855926
Oxiranemethanol, 3-methyl-3-(4-methyl-3-pentenyl)-, (2S,3S)-
CID 10909994
[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 11116488
1,2-Oxidolinalool
CID 44144481
2,3-Epoxy-3,7,11-trimethyl-6,10-dodecadienol
CID 72770693
[(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 10986703
(2S,3S)-2,3-Epoxyfarnesol
CID 11253414
(2S,3S)-2,3-Epoxygeranylgeraniol
CID 58630885
6-methyl-2-[(2S)-oxiran-2-yl]hept-5-en-2-ol
CID 168150186

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol (CID 16752800) is [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol is C=CCC[C@]1(C)O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol?
The InChIKey is PEGULHDZEGCFBQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-8(2)7(6-9)10-8/h3,7,9H,1,4-6H2,2H3/t7-,8-/m0/s1.
What are the key properties of [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol?
[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol has a molecular weight of 142.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 16752800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).