(2S)-2-tert-butyl-4-methylidene-1,3-dioxane

C9H16O2 — CID 102092859

IUPAC(2S)-2-tert-butyl-4-methylidene-1,3-dioxane
SMILESC=C1CCO[C@H](C(C)(C)C)O1
InChIInChI=1S/C9H16O2/c1-7-5-6-10-8(11-7)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyYJVVDTQNDSNFBZ-QMMMGPOBSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds

About (2S)-2-tert-butyl-4-methylidene-1,3-dioxane

(2S)-2-tert-butyl-4-methylidene-1,3-dioxane (PubChem CID 102092859) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-methylidene-1,3-dioxane.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-methylidene-1,3-dioxane
PubChem CID102092859
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S)-2-tert-butyl-4-methylidene-1,3-dioxane
SMILESC=C1CCO[C@H](C(C)(C)C)O1
InChIInChI=1S/C9H16O2/c1-7-5-6-10-8(11-7)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyYJVVDTQNDSNFBZ-QMMMGPOBSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-methylidene-1,3-dioxane?
The IUPAC name of (2S)-2-tert-butyl-4-methylidene-1,3-dioxane (CID 102092859) is (2S)-2-tert-butyl-4-methylidene-1,3-dioxane.
What is the SMILES notation for (2S)-2-tert-butyl-4-methylidene-1,3-dioxane?
The canonical SMILES for (2S)-2-tert-butyl-4-methylidene-1,3-dioxane is C=C1CCO[C@H](C(C)(C)C)O1.
What is the InChIKey of (2S)-2-tert-butyl-4-methylidene-1,3-dioxane?
The InChIKey is YJVVDTQNDSNFBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-5-6-10-8(11-7)9(2,3)4/h8H,1,5-6H2,2-4H3/t8-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-methylidene-1,3-dioxane?
(2S)-2-tert-butyl-4-methylidene-1,3-dioxane has a molecular weight of 156.22 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-methylidene-1,3-dioxane is sourced from PubChem (CID 102092859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).