[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride

C9H18ClNO4 — CID 10922646

IUPAC[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
SMILESCCOC(=O)CC[C@H]([NH3+])C(=O)OCC.[Cl-]
InChIInChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1
InChIKeyWSEQLMQNPBNMSL-FJXQXJEOSA-N
MW239.70 g/mol
LogP-3.49
Rot. Bonds6

About [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride

[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride (PubChem CID 10922646) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
PubChem CID10922646
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
SMILESCCOC(=O)CC[C@H]([NH3+])C(=O)OCC.[Cl-]
InChIInChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1
InChIKeyWSEQLMQNPBNMSL-FJXQXJEOSA-N
XLogP-3.49
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-3.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-ethoxy-1-oxopentan-2-yl]azanium chloride
CID 11194687
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
CID 10527217
diethyl (2S)-2-methylpentanedioate
CID 89120789
[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
CID 10809078
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 4-iodoheptanedioate
CID 102577942
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
diethyl (2R)-2-acetylpentanedioate
CID 6993985
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
diethyl 4-acetylheptanedioate
CID 15669145

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride (CID 10922646) is [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride is CCOC(=O)CC[C@H]([NH3+])C(=O)OCC.[Cl-].
What is the InChIKey of [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride?
The InChIKey is WSEQLMQNPBNMSL-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride?
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride has a molecular weight of 239.70 g/mol, XLogP of -3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride is sourced from PubChem (CID 10922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).