(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane

C11H20O2 — CID 54042978

IUPAC(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane
SMILESC=CC(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H20O2/c1-6-10(2,3)9-7-8-12-11(4,5)13-9/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyLNQNVTRFCACHKB-VIFPVBQESA-N
MW184.28 g/mol
LogP2.74
Rot. Bonds2

About (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane

(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane (PubChem CID 54042978) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane
PubChem CID54042978
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane
SMILESC=CC(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H20O2/c1-6-10(2,3)9-7-8-12-11(4,5)13-9/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyLNQNVTRFCACHKB-VIFPVBQESA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.74
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)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The IUPAC name of (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane (CID 54042978) is (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The canonical SMILES for (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane is C=CC(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The InChIKey is LNQNVTRFCACHKB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O2/c1-6-10(2,3)9-7-8-12-11(4,5)13-9/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane?
(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane has a molecular weight of 184.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane is sourced from PubChem (CID 54042978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).