2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one

C13H24O3 — CID 167227568

IUPAC2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one
SMILESCC(C)CC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H24O3/c1-9(2)6-11-15-7-10(8-16-11)12(14)13(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyBADVVRFZDHWKQO-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds3

About 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one

2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one (PubChem CID 167227568) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one
PubChem CID167227568
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one
SMILESCC(C)CC1OCC(C(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H24O3/c1-9(2)6-11-15-7-10(8-16-11)12(14)13(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyBADVVRFZDHWKQO-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22473532
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CID 13494912
CID 13494912
CID 13800985
CID 13800985
CID 23584324
CID 23584324
CID 568627
CID 568627
CID 71412100
CID 71412100
CID 11322179
CID 11322179
CID 11984071
CID 11984071
CID 13112448
CID 13112448

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one (CID 167227568) is 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one is CC(C)CC1OCC(C(=O)C(C)(C)C)CO1.
What is the InChIKey of 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one?
The InChIKey is BADVVRFZDHWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(2)6-11-15-7-10(8-16-11)12(14)13(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one?
2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one is sourced from PubChem (CID 167227568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).