4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one

C13H22O4 — CID 25198005

IUPAC4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1OC(C)(C)O[C@@H]1CCC(C)=O
InChIInChI=1S/C13H22O4/c1-9(14)5-7-11-12(8-6-10(2)15)17-13(3,4)16-11/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyIQKXXXUXWJYNPR-VXGBXAGGSA-N
MW242.31 g/mol
LogP2.24
Rot. Bonds6

About 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one

4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 25198005) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
PubChem CID25198005
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1OC(C)(C)O[C@@H]1CCC(C)=O
InChIInChI=1S/C13H22O4/c1-9(14)5-7-11-12(8-6-10(2)15)17-13(3,4)16-11/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyIQKXXXUXWJYNPR-VXGBXAGGSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107
4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 101232396
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
CID 13462259

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one (CID 25198005) is 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one is CC(=O)CC[C@H]1OC(C)(C)O[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is IQKXXXUXWJYNPR-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(14)5-7-11-12(8-6-10(2)15)17-13(3,4)16-11/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one?
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 25198005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).