trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one

C13H22O3 — CID 101061544

IUPACtrans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
SMILESCCCC[C@@H]1CC(=O)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-9-7-10(14)12(9)11-8-15-13(2,3)16-11/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyJWNRWBTXUGTAPT-ADEWGFFLSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds4

About trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one

trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one (PubChem CID 101061544) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
PubChem CID101061544
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametrans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
SMILESCCCC[C@@H]1CC(=O)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-9-7-10(14)12(9)11-8-15-13(2,3)16-11/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeyJWNRWBTXUGTAPT-ADEWGFFLSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one with MolForge

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Related Compounds

(1R,4S,5R)-4-butyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 13414984
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 101048529
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
5-butylbicyclo[2.2.1]heptan-2-one
CID 70193921
(3aS,4S,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,8,8a-tetrahydro-3aH-cyclopenta[f][1,3]benzodioxole
CID 15304837
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxan-4-one
CID 10608665

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one?
The IUPAC name of trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one (CID 101061544) is trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one?
The canonical SMILES for trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one is CCCC[C@@H]1CC(=O)[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one?
The InChIKey is JWNRWBTXUGTAPT-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-9-7-10(14)12(9)11-8-15-13(2,3)16-11/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-/m1/s1.
What are the key properties of trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one?
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one is sourced from PubChem (CID 101061544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).