(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

C10H18O2 — CID 11957882

IUPAC(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyIBBMCBFBYKEJAK-BDAKNGLRSA-N
MW170.25 g/mol
LogP2.35
Rot. Bonds2

About (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane

(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (PubChem CID 11957882) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
PubChem CID11957882
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1
InChIKeyIBBMCBFBYKEJAK-BDAKNGLRSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.35
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

(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane
CID 11435563
(4S)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane
CID 54042978
2-[(2S)-2-ethenylpentoxy]oxane
CID 11550183
(2S,4S,6S)-2-tert-butyl-4-methyl-6-prop-2-enyl-1,3-dioxane
CID 11745630
(4R,5S)-4-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxane
CID 11789899
(2S)-6,6-dimethyl-2-prop-2-enyl-4,8-dioxaspiro[2.5]octane
CID 15794103
(4R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxane
CID 134860064
(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane
CID 134866009
(4S,5S)-4-ethyl-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane
CID 134866043
(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane
CID 134866214
(4R)-2,2-dimethyl-4-(2-methylbut-3-en-2-yl)-1,3-dioxane
CID 134936658
(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
CID 134937906

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane (CID 11957882) is (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is C=C[C@@H](C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is IBBMCBFBYKEJAK-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(2)9-6-7-11-10(3,4)12-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m1/s1.
What are the key properties of (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane?
(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 170.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11957882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).