(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one

C9H14O3 — CID 10559067

IUPAC(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one
SMILESCC[C@@H](C)[C@H]1OC(=O)C=C(C)O1
InChIInChI=1S/C9H14O3/c1-4-6(2)9-11-7(3)5-8(10)12-9/h5-6,9H,4H2,1-3H3/t6-,9-/m1/s1
InChIKeyRVYHTFJIODIWIP-HZGVNTEJSA-N
MW170.21 g/mol
LogP1.84
Rot. Bonds2

About (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one

(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one (PubChem CID 10559067) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one
PubChem CID10559067
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one
SMILESCC[C@@H](C)[C@H]1OC(=O)C=C(C)O1
InChIInChI=1S/C9H14O3/c1-4-6(2)9-11-7(3)5-8(10)12-9/h5-6,9H,4H2,1-3H3/t6-,9-/m1/s1
InChIKeyRVYHTFJIODIWIP-HZGVNTEJSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one?
The IUPAC name of (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one (CID 10559067) is (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one.
What is the SMILES notation for (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one?
The canonical SMILES for (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one is CC[C@@H](C)[C@H]1OC(=O)C=C(C)O1.
What is the InChIKey of (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one?
The InChIKey is RVYHTFJIODIWIP-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6(2)9-11-7(3)5-8(10)12-9/h5-6,9H,4H2,1-3H3/t6-,9-/m1/s1.
What are the key properties of (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one?
(2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-butan-2-yl]-6-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 10559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).