4-(1,3-dioxan-2-yl)-4-methylpentan-2-one

C10H18O3 — CID 71412100

IUPAC4-(1,3-dioxan-2-yl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)C1OCCCO1
InChIInChI=1S/C10H18O3/c1-8(11)7-10(2,3)9-12-5-4-6-13-9/h9H,4-7H2,1-3H3
InChIKeyGSDBHGJTOJDOSJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds3

About 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one

4-(1,3-dioxan-2-yl)-4-methylpentan-2-one (PubChem CID 71412100) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(1,3-dioxan-2-yl)-4-methylpentan-2-one
PubChem CID71412100
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-(1,3-dioxan-2-yl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)C1OCCCO1
InChIInChI=1S/C10H18O3/c1-8(11)7-10(2,3)9-12-5-4-6-13-9/h9H,4-7H2,1-3H3
InChIKeyGSDBHGJTOJDOSJ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-Dioxan-2-yl)-4,4-dimethylpentan-3-one
CID 85947145
1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]-3,3-dimethylbutan-2-one
CID 13800985
1-(1,3-Dioxan-2-yl)-4-methylpentan-3-one
CID 102370089
4-(1,3-Dioxan-2-yl)butan-2-one
CID 55274453
(4S)-4-methyl-5-(oxan-2-yloxy)pentan-2-one
CID 71123852
4-(5-Methyl-1,3-dioxan-5-yl)butan-2-one
CID 89900570
1-(2,2,5-Trimethyl-1,3-dioxan-5-yl)propan-1-one
CID 138670506
Methane;4-(5-methyl-1,3-dioxan-5-yl)butan-2-one
CID 157457109
1-[2-(2,2-Dimethylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
CID 166496445
1-[2-(3,3-Dimethylbutyl)-1,3-dioxan-5-yl]-2,2-dimethylpropan-1-one
CID 166496450
2,2-Dimethyl-1-[2-(2-methylpropyl)-1,3-dioxan-5-yl]propan-1-one
CID 167227568
1-(2-Butyl-1,3-dioxan-5-yl)-2,2-dimethylpropan-1-one
CID 167227572

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one?
The IUPAC name of 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one (CID 71412100) is 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one.
What is the SMILES notation for 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one?
The canonical SMILES for 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one is CC(=O)CC(C)(C)C1OCCCO1.
What is the InChIKey of 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one?
The InChIKey is GSDBHGJTOJDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(11)7-10(2,3)9-12-5-4-6-13-9/h9H,4-7H2,1-3H3.
What are the key properties of 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one?
4-(1,3-dioxan-2-yl)-4-methylpentan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-2-yl)-4-methylpentan-2-one is sourced from PubChem (CID 71412100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).