(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane

C13H22O2 — CID 102446890

IUPAC(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
SMILESC=CCC[C@@H]1OCCC[C@H]1OCC(=C)C
InChIInChI=1S/C13H22O2/c1-4-5-7-12-13(8-6-9-14-12)15-10-11(2)3/h4,12-13H,1-2,5-10H2,3H3/t12-,13+/m0/s1
InChIKeyJKPSBZPBGMUJLZ-QWHCGFSZSA-N
MW210.32 g/mol
LogP3.09
Rot. Bonds6

About (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane

(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane (PubChem CID 102446890) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane.

Molecular Properties

Compound Name(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
PubChem CID102446890
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
SMILESC=CCC[C@@H]1OCCC[C@H]1OCC(=C)C
InChIInChI=1S/C13H22O2/c1-4-5-7-12-13(8-6-9-14-12)15-10-11(2)3/h4,12-13H,1-2,5-10H2,3H3/t12-,13+/m0/s1
InChIKeyJKPSBZPBGMUJLZ-QWHCGFSZSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hept-1-en-2-yloxane
CID 70645400
2-But-1-en-2-yloxane
CID 70645401
5-Methylidene-2-pentyloxane
CID 118489514
(2R,6R)-2-ethenyl-6-pent-4-enyloxane
CID 102357880
(2S,3R)-2-but-3-enyl-3-prop-2-enoxyoxane
CID 102446889
(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
CID 102446892
(2R,3S)-3-pent-4-enoxy-2-(prop-2-enoxymethyl)oxane
CID 10538033
(2R,3S)-2-but-3-enyl-3-pent-4-enoxyoxane
CID 10680678
(2S,3R)-2-but-3-enyl-3-ethenoxyoxane
CID 102446458
3-(2-Ethoxyethoxy)oct-1-ene
CID 20357215
2-Non-8-enyl-1,4-dioxane
CID 20402347
5-(Methoxymethylidene)-2-pentyloxane
CID 69580762

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?
The IUPAC name of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane (CID 102446890) is (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane.
What is the SMILES notation for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?
The canonical SMILES for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane is C=CCC[C@@H]1OCCC[C@H]1OCC(=C)C.
What is the InChIKey of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?
The InChIKey is JKPSBZPBGMUJLZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-7-12-13(8-6-9-14-12)15-10-11(2)3/h4,12-13H,1-2,5-10H2,3H3/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane?
(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane has a molecular weight of 210.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane is sourced from PubChem (CID 102446890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).