4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one

C10H18O3 — CID 89130325

IUPAC4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one
SMILESCC(C)CC1CC(C)(C)OC(=O)O1
InChIInChI=1S/C10H18O3/c1-7(2)5-8-6-10(3,4)13-9(11)12-8/h7-8H,5-6H2,1-4H3
InChIKeyTVADPOJAMHUQLB-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.74
Rot. Bonds2

About 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one

4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one (PubChem CID 89130325) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one
PubChem CID89130325
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one
SMILESCC(C)CC1CC(C)(C)OC(=O)O1
InChIInChI=1S/C10H18O3/c1-7(2)5-8-6-10(3,4)13-9(11)12-8/h7-8H,5-6H2,1-4H3
InChIKeyTVADPOJAMHUQLB-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one?
The IUPAC name of 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one (CID 89130325) is 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one.
What is the SMILES notation for 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one?
The canonical SMILES for 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one is CC(C)CC1CC(C)(C)OC(=O)O1.
What is the InChIKey of 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one?
The InChIKey is TVADPOJAMHUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-8-6-10(3,4)13-9(11)12-8/h7-8H,5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one?
4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2-methylpropyl)-1,3-dioxan-2-one is sourced from PubChem (CID 89130325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).