5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane

C13H24O2 — CID 134995431

IUPAC5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane
SMILESC/C=C\[C@@H](C)CCC1OCC(C)(C)CO1
InChIInChI=1S/C13H24O2/c1-5-6-11(2)7-8-12-14-9-13(3,4)10-15-12/h5-6,11-12H,7-10H2,1-4H3/b6-5-/t11-/m1/s1
InChIKeyDKMKQLYKBOMLFY-ISALQUGTSA-N
MW212.33 g/mol
LogP3.38
Rot. Bonds4

About 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane

5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane (PubChem CID 134995431) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane
PubChem CID134995431
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane
SMILESC/C=C\[C@@H](C)CCC1OCC(C)(C)CO1
InChIInChI=1S/C13H24O2/c1-5-6-11(2)7-8-12-14-9-13(3,4)10-15-12/h5-6,11-12H,7-10H2,1-4H3/b6-5-/t11-/m1/s1
InChIKeyDKMKQLYKBOMLFY-ISALQUGTSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.38
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

2,4-Dioxaspiro[5.5]undec-8-ene, 3-ethyl-
CID 116562
Cyclohexene, 4-(dimethoxymethyl)-
CID 111013
3-(3-Cyclohexenyl)-2,4-dioxaspiro(5.5)undec-8-ene
CID 15756
2-(2,6-Dimethyl-5-heptenyl)-4-methyl-1,3-dioxane
CID 228644
2,4-Dioxaspiro(5.5)undec-8-ene, 3-ethyl-8,11(or 9,11)-dimethyl-
CID 172844
2-(Cyclohex-3-en-1-yl)-4,4,6-trimethyl-1,3-dioxane
CID 242720
2,4-Dioxaspiro[5.5]undec-8-ene, 3-(3-cyclohexen-1-yl)-
CID 13782871
3-Isopropyl-9-methyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 764102
4,4,6-Trimethyl-2-(6-methylcyclohex-3-en-1-yl)-1,3-dioxane
CID 230200
2-(2,6-Dimethyl-5-heptenyl)-5,5-dimethyl-1,3-dioxane
CID 3708293
5-[(E)-but-1-enyl]-2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxane
CID 22876133
5-But-3-enyl-2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxane
CID 22876134

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane (CID 134995431) is 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane is C/C=C\[C@@H](C)CCC1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane?
The InChIKey is DKMKQLYKBOMLFY-ISALQUGTSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-6-11(2)7-8-12-14-9-13(3,4)10-15-12/h5-6,11-12H,7-10H2,1-4H3/b6-5-/t11-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane?
5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane has a molecular weight of 212.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(Z,3S)-3-methylhex-4-enyl]-1,3-dioxane is sourced from PubChem (CID 134995431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).