4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one

C10H18O3 — CID 13462259

IUPAC4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(C)C(C)O1
InChIInChI=1S/C10H18O3/c1-7(11)5-6-10(4)12-8(2)9(3)13-10/h8-9H,5-6H2,1-4H3
InChIKeyUGFGDLLTUUOKSO-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds3

About 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one

4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one (PubChem CID 13462259) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
PubChem CID13462259
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1(C)OC(C)C(C)O1
InChIInChI=1S/C10H18O3/c1-7(11)5-6-10(4)12-8(2)9(3)13-10/h8-9H,5-6H2,1-4H3
InChIKeyUGFGDLLTUUOKSO-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5-ditert-butyl-2-methyl-1,3-dioxolan-2-yl)butan-2-one
CID 59582194
9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
CID 162034755
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
CID 70206328
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
hexane-2,5-dione
CID 8035
2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane
CID 90239404
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
(4R,5S)-2,4,5-trimethyl-1,3-dioxolan-2-ol
CID 163961181
Se-methyl 3-(2-methyl-1,3-dioxolan-2-yl)propaneselenoate
CID 13496983
6-(2,4-dimethyl-1,3-dioxolan-2-yl)hexanoic acid
CID 174901401

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one?
The IUPAC name of 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one (CID 13462259) is 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one?
The canonical SMILES for 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one is CC(=O)CCC1(C)OC(C)C(C)O1.
What is the InChIKey of 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one?
The InChIKey is UGFGDLLTUUOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(11)5-6-10(4)12-8(2)9(3)13-10/h8-9H,5-6H2,1-4H3.
What are the key properties of 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one?
4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one is sourced from PubChem (CID 13462259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).