(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane

C12H22O2 — CID 94908993

IUPAC(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane
SMILESC/C=C\[C@H]1OC[C@@H](CC)[C@@H](CCC)O1
InChIInChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5-/t10-,11-,12+/m1/s1
InChIKeyZBUDOBDQRRGWFF-PWCBWQNNSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

About (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane

(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane (PubChem CID 94908993) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane
PubChem CID94908993
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane
SMILESC/C=C\[C@H]1OC[C@@H](CC)[C@@H](CCC)O1
InChIInChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5-/t10-,11-,12+/m1/s1
InChIKeyZBUDOBDQRRGWFF-PWCBWQNNSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
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

4,4,6-Trimethyl-2-(1-propenyl)-1,3-dioxane
CID 5354376
5-Ethyl-2-prop-1-enyl-4-propyl-1,3-dioxane
CID 221667
4,4,6-Trimethyl-2-prop-1-enyl-1,3-dioxane
CID 95419
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane
CID 5354339
5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane
CID 5354341
4,4-Dimethyl-2-(2-methylprop-1-enyl)-5,6-di(propan-2-yl)-1,3-dioxane
CID 20577413
2-Ethenyl-5,5-dimethyl-4-propan-2-yl-1,3-dioxane
CID 70499490
5-Hexoxy-2-prop-1-enyl-1,3-dioxane
CID 91214872
4-ethyl-2-methyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
CID 123392277
3-(1-Ethoxyethoxy)-6-ethylcyclohexene
CID 123637853
4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
CID 123655290
4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
CID 123725404

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane?
The IUPAC name of (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane (CID 94908993) is (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane.
What is the SMILES notation for (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane?
The canonical SMILES for (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane is C/C=C\[C@H]1OC[C@@H](CC)[C@@H](CCC)O1.
What is the InChIKey of (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane?
The InChIKey is ZBUDOBDQRRGWFF-PWCBWQNNSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5-/t10-,11-,12+/m1/s1.
What are the key properties of (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane?
(2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-ethyl-2-[(Z)-prop-1-enyl]-4-propyl-1,3-dioxane is sourced from PubChem (CID 94908993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).