(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol

C12H22O2 — CID 10488196

IUPAC(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol
SMILESCCCCCC/C=C/[C@H](O)[C@H]1O[C@H]1C
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11(13)12-10(2)14-12/h8-13H,3-7H2,1-2H3/b9-8+/t10-,11-,12-/m0/s1
InChIKeyKREDRDJKWOISHK-WCEKOLQBSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds7

About (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol

(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol (PubChem CID 10488196) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol
PubChem CID10488196
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol
SMILESCCCCCC/C=C/[C@H](O)[C@H]1O[C@H]1C
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11(13)12-10(2)14-12/h8-13H,3-7H2,1-2H3/b9-8+/t10-,11-,12-/m0/s1
InChIKeyKREDRDJKWOISHK-WCEKOLQBSA-N
XLogP2.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Depudecin
CID 16219259
(1R)-1-[(2S,3S)-3-[(E)-2-[(2S,3R)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
CID 22836624
(E,9S)-9-hydroxy-9-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
CID 44559141
(E,9S)-9-hydroxy-9-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]non-7-en-4-one
CID 16091535
(1R,2S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11263483
2,3-Epoxycyclohex-5-en-1,4-diol
CID 12229794
Octadecenylglycerol
CID 53680898
Tridecenylglycerol
CID 88850447
Hexenylglycerin
CID 129648299
(1R)-1-[(2S,3S)-3-[(E)-2-[(3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
CID 6438725
(1R)-1-[(2S,3S)-3-[2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-oxiranyl]ethenyl]-2-oxiranyl]-2-propen-1-ol
CID 71311723
(1R)-1-[(3S)-3-[(E)-2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
CID 73438947

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol?
The IUPAC name of (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol (CID 10488196) is (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol?
The canonical SMILES for (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol is CCCCCC/C=C/[C@H](O)[C@H]1O[C@H]1C.
What is the InChIKey of (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol?
The InChIKey is KREDRDJKWOISHK-WCEKOLQBSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11(13)12-10(2)14-12/h8-13H,3-7H2,1-2H3/b9-8+/t10-,11-,12-/m0/s1.
What are the key properties of (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol?
(E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(2R,3S)-3-methyloxiran-2-yl]non-2-en-1-ol is sourced from PubChem (CID 10488196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).