(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one

C9H14O3 — CID 11041140

IUPAC(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@H](CC)O[C@@H]1CC
InChIInChI=1S/C9H14O3/c1-4-7-6(3)9(10)12-8(5-2)11-7/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCLWYOQQMIQZTBY-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds2

About (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one

(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one (PubChem CID 11041140) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one
PubChem CID11041140
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@H](CC)O[C@@H]1CC
InChIInChI=1S/C9H14O3/c1-4-7-6(3)9(10)12-8(5-2)11-7/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCLWYOQQMIQZTBY-HTQZYQBOSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one?
The IUPAC name of (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one (CID 11041140) is (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one.
What is the SMILES notation for (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one?
The canonical SMILES for (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one is C=C1C(=O)O[C@H](CC)O[C@@H]1CC.
What is the InChIKey of (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one?
The InChIKey is CLWYOQQMIQZTBY-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7-6(3)9(10)12-8(5-2)11-7/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one?
(2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-diethyl-5-methylidene-1,3-dioxan-4-one is sourced from PubChem (CID 11041140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).