[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium

C17H34NO4+ — CID 2037335

IUPAC[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
SMILESC[C@@H](OC(=O)CC[C@@H]([NH3+])C(=O)O[C@H](C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO4/c1-11(16(3,4)5)21-14(19)10-9-13(18)15(20)22-12(2)17(6,7)8/h11-13H,9-10,18H2,1-8H3/p+1/t11-,12-,13-/m1/s1
InChIKeyNWFOJMQOKNLKHC-JHJVBQTASA-O
MW316.46 g/mol
LogP2.33
Rot. Bonds6

About [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium

[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium (PubChem CID 2037335) has the molecular formula C17H34NO4+ and a molecular weight of 316.46 g/mol. Its IUPAC name is [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
PubChem CID2037335
Molecular FormulaC17H34NO4+
Molecular Weight316.46 g/mol
Exact Mass316.25
IUPAC Name[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
SMILESC[C@@H](OC(=O)CC[C@@H]([NH3+])C(=O)O[C@H](C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO4/c1-11(16(3,4)5)21-14(19)10-9-13(18)15(20)22-12(2)17(6,7)8/h11-13H,9-10,18H2,1-8H3/p+1/t11-,12-,13-/m1/s1
InChIKeyNWFOJMQOKNLKHC-JHJVBQTASA-O
XLogP2.33
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium with MolForge

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Related Compounds

bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
[(2R)-4-hydroxy-4-methylpentan-2-yl] 4-methylpentanoate
CID 124738332
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium?
The IUPAC name of [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium (CID 2037335) is [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium.
What is the SMILES notation for [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium?
The canonical SMILES for [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium is C[C@@H](OC(=O)CC[C@@H]([NH3+])C(=O)O[C@H](C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium?
The InChIKey is NWFOJMQOKNLKHC-JHJVBQTASA-O. The full InChI is InChI=1S/C17H33NO4/c1-11(16(3,4)5)21-14(19)10-9-13(18)15(20)22-12(2)17(6,7)8/h11-13H,9-10,18H2,1-8H3/p+1/t11-,12-,13-/m1/s1.
What are the key properties of [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium?
[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium has a molecular weight of 316.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium is sourced from PubChem (CID 2037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).