1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C11H20O3 — CID 121224825

IUPAC1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCCCC[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-9-10(8(2)12)14-11(3,4)13-9/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyKOUYCWJYDWLGQW-NXEZZACHSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 121224825) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID121224825
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCCCC[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-9-10(8(2)12)14-11(3,4)13-9/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyKOUYCWJYDWLGQW-NXEZZACHSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone with MolForge

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Related Compounds

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butan-1-one
CID 135038190
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
3(2H)-Furanone, dihydro-2-methyl-5-pentyl-
CID 3085616
2-Methyl-5-pentyloxolan-3-one
CID 21156048
5-Hexyloxolan-3-one
CID 86245995
1-Pentanone, 1-(2-methyl-1,3-dioxolan-2-yl)-
CID 12296891
1-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]pentan-1-one
CID 49780958
4-(2-Methyl-1,3-dioxolan-2-yl)-1-[(2rs,3sr)-3-methyloxiranyl]butan-1-one
CID 129738592
1-[(4R,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134856789
2-Undecyloxolan-3-one
CID 134857697
1-[(4S,5R)-5-butyl-2-methoxy-1,3-dioxolan-4-yl]ethanone
CID 135036879

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 121224825) is 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CCCC[C@H]1OC(C)(C)O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is KOUYCWJYDWLGQW-NXEZZACHSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-9-10(8(2)12)14-11(3,4)13-9/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 200.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 121224825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).