2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane

C13H24O3 — CID 5360717

IUPAC2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane
SMILESC=CCC1([C@@H](C)OCCC)COC(C)OC1
InChIInChI=1S/C13H24O3/c1-5-7-13(11(3)14-8-6-2)9-15-12(4)16-10-13/h5,11-12H,1,6-10H2,2-4H3/t11-,12?,13?/m1/s1
InChIKeyCYLVRKPTQZQIGD-PNESKVBLSA-N
MW228.33 g/mol
LogP2.76
Rot. Bonds6

About 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane

2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane (PubChem CID 5360717) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane
PubChem CID5360717
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane
SMILESC=CCC1([C@@H](C)OCCC)COC(C)OC1
InChIInChI=1S/C13H24O3/c1-5-7-13(11(3)14-8-6-2)9-15-12(4)16-10-13/h5,11-12H,1,6-10H2,2-4H3/t11-,12?,13?/m1/s1
InChIKeyCYLVRKPTQZQIGD-PNESKVBLSA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane?
The IUPAC name of 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane (CID 5360717) is 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane.
What is the SMILES notation for 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane?
The canonical SMILES for 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane is C=CCC1([C@@H](C)OCCC)COC(C)OC1.
What is the InChIKey of 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane?
The InChIKey is CYLVRKPTQZQIGD-PNESKVBLSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-7-13(11(3)14-8-6-2)9-15-12(4)16-10-13/h5,11-12H,1,6-10H2,2-4H3/t11-,12?,13?/m1/s1.
What are the key properties of 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane?
2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane has a molecular weight of 228.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-prop-2-enyl-5-[(1R)-1-propoxyethyl]-1,3-dioxane is sourced from PubChem (CID 5360717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).