(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol

C7H12O2 — CID 11789230

IUPAC(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1O[C@H]1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3/t5-,6-,7+/m0/s1
InChIKeyHWQJBKYWCZLOSU-LYFYHCNISA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds3

About (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol

(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol (PubChem CID 11789230) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol
PubChem CID11789230
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1O[C@H]1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3/t5-,6-,7+/m0/s1
InChIKeyHWQJBKYWCZLOSU-LYFYHCNISA-N
XLogP0.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.71
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

1-Methoxyhex-5-en-2-ol
CID 54473929
[(2R,3R)-3-but-3-enyloxiran-2-yl]methanol
CID 11768588
(2R,3R,4R)-hept-6-ene-2,3,4-triol
CID 49788345
[(2R,3R)-3-prop-2-enyloxiran-2-yl]methanol
CID 10942386
1-(Oxiran-2-yl)but-3-en-1-ol
CID 11126217
[(2S,3S)-3-prop-2-enyloxiran-2-yl]methanol
CID 11170943
1-(3-Methyloxiranyl)-3-buten-1-ol
CID 13212847
(1R)-1-[(2R)-oxiran-2-yl]but-3-en-1-ol
CID 14906715
((2S,3S)-3-allyloxiran-2-yl)methanol
CID 19093098
Allylglycerinather
CID 129642931
(3-Pent-4-enyloxiran-2-yl)methanol
CID 14017287
1-Ethoxypent-4-en-2-ol
CID 54268128

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol (CID 11789230) is (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol is C=CC[C@H](O)[C@@H]1O[C@H]1C.
What is the InChIKey of (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol?
The InChIKey is HWQJBKYWCZLOSU-LYFYHCNISA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3/t5-,6-,7+/m0/s1.
What are the key properties of (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol?
(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol has a molecular weight of 128.17 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol is sourced from PubChem (CID 11789230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).