(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane

C11H18O2 — CID 101266055

IUPAC(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC=C(C)C[C@H]1CCO[C@@H](/C=C/C)O1
InChIInChI=1S/C11H18O2/c1-4-5-11-12-7-6-10(13-11)8-9(2)3/h4-5,10-11H,2,6-8H2,1,3H3/b5-4+/t10-,11-/m1/s1
InChIKeyWLVUXICNOLZUAA-XKFHPXPTSA-N
MW182.26 g/mol
LogP2.66
Rot. Bonds3

About (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane

(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 101266055) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID101266055
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC=C(C)C[C@H]1CCO[C@@H](/C=C/C)O1
InChIInChI=1S/C11H18O2/c1-4-5-11-12-7-6-10(13-11)8-9(2)3/h4-5,10-11H,2,6-8H2,1,3H3/b5-4+/t10-,11-/m1/s1
InChIKeyWLVUXICNOLZUAA-XKFHPXPTSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.66
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

1,3-Dioxane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4-methyl-
CID 5356478
6-methoxy-2-pentyl-3,6-dihydro-2H-pyran
CID 12462321
1,3,8-Trimethyl-2,9-dioxabicyclo[3.3.1] non-7-ene
CID 72833031
4-Methylene-6-(2-methylprop-1-enyl)-2-ethoxy-tetrahydro-2h-pyran
CID 129745543
(2R,4S,5R)-4-but-3-enyl-2-methyl-5-[(3R)-pent-1-en-3-yl]oxy-1,3-dioxane
CID 134882515
(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine
CID 134996028
2-(2,6-Dimethylhepta-1,5-dienyl)-4-methyl-1,3-dioxane
CID 93622
1,3-Dioxane, 2-pentyl-4-(2-pentenyl), 2R,4R
CID 91747101
1,3-Dioxane, 2-pentyl-4-(2-pentenyl), 2S,4R
CID 91747102
(E)-2-(2,6-dimethylhepta-1,5-dien-1-yl)-4-methyl-1,3-dioxane
CID 5806292
(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
CID 11400999
4-Pent-2-enyl-2-pentyl-1,3-dioxane
CID 527003

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 101266055) is (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane is C=C(C)C[C@H]1CCO[C@@H](/C=C/C)O1.
What is the InChIKey of (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is WLVUXICNOLZUAA-XKFHPXPTSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-11-12-7-6-10(13-11)8-9(2)3/h4-5,10-11H,2,6-8H2,1,3H3/b5-4+/t10-,11-/m1/s1.
What are the key properties of (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane?
(2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 182.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-methylprop-2-enyl)-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 101266055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).