(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane

C14H26O2 — CID 10889618

IUPAC(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane
SMILESCC[C@@H]1COC(C)(C)O[C@H]1CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-6-12-10-15-14(4,5)16-13(12)9-7-8-11(2)3/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyDYVJDZQRKUGANG-OLZOCXBDSA-N
MW226.36 g/mol
LogP3.91
Rot. Bonds4

About (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane

(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane (PubChem CID 10889618) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane
PubChem CID10889618
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane
SMILESCC[C@@H]1COC(C)(C)O[C@H]1CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-6-12-10-15-14(4,5)16-13(12)9-7-8-11(2)3/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyDYVJDZQRKUGANG-OLZOCXBDSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane?
The IUPAC name of (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane (CID 10889618) is (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane.
What is the SMILES notation for (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane?
The canonical SMILES for (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane is CC[C@@H]1COC(C)(C)O[C@H]1CCC=C(C)C.
What is the InChIKey of (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane?
The InChIKey is DYVJDZQRKUGANG-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-12-10-15-14(4,5)16-13(12)9-7-8-11(2)3/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane?
(4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethyl-2,2-dimethyl-4-(4-methylpent-3-enyl)-1,3-dioxane is sourced from PubChem (CID 10889618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).