sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride

C29H47ClN3NaO8 — CID 157198841

IUPACsodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
SMILESCC(C)C[C@H](C#N)CC(=O)O.CCOC(=O)C[C@@H](C#N)CC(C)C.CCOC(=O)C[C@@H](C#N)CC(C)C.O=C=O.[Cl-].[Na+]
InChIInChI=1S/2C10H17NO2.C8H13NO2.CO2.ClH.Na/c2*1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7(5-9)4-8(10)11;2-1-3;;/h2*8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,10,11);;1H;/q;;;;;+1/p-1/t2*9-;7-;;;/m000.../s1
InChIKeyAQOHEMWVAAUJKX-YCLDWNNDSA-M
MW624.15 g/mol
LogP-0.68
Rot. Bonds14

About sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride

sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride (PubChem CID 157198841) has the molecular formula C29H47ClN3NaO8 and a molecular weight of 624.15 g/mol. Its IUPAC name is sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride.

Molecular Properties

Compound Namesodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
PubChem CID157198841
Molecular FormulaC29H47ClN3NaO8
Molecular Weight624.15 g/mol
Exact Mass623.29
IUPAC Namesodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
SMILESCC(C)C[C@H](C#N)CC(=O)O.CCOC(=O)C[C@@H](C#N)CC(C)C.CCOC(=O)C[C@@H](C#N)CC(C)C.O=C=O.[Cl-].[Na+]
InChIInChI=1S/2C10H17NO2.C8H13NO2.CO2.ClH.Na/c2*1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7(5-9)4-8(10)11;2-1-3;;/h2*8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,10,11);;1H;/q;;;;;+1/p-1/t2*9-;7-;;;/m000.../s1
InChIKeyAQOHEMWVAAUJKX-YCLDWNNDSA-M
XLogP-0.68
TPSA195.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-cyano-5,7-dimethyloctanoic acid
CID 23649086
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
CID 160566138
ethyl (3S)-3-cyano-4-formyloxybutanoate
CID 87918630
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
diethyl 4-cyanoheptanedioate
CID 14911872
ethyl 3-cyano-4-oxopentanoate
CID 166446729
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
(2-cyano-4-methylpentyl) acetate
CID 536906
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
CID 173003333

Frequently Asked Questions

What is the IUPAC name of sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride?
The IUPAC name of sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride (CID 157198841) is sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride.
What is the SMILES notation for sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride?
The canonical SMILES for sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride is CC(C)C[C@H](C#N)CC(=O)O.CCOC(=O)C[C@@H](C#N)CC(C)C.CCOC(=O)C[C@@H](C#N)CC(C)C.O=C=O.[Cl-].[Na+].
What is the InChIKey of sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride?
The InChIKey is AQOHEMWVAAUJKX-YCLDWNNDSA-M. The full InChI is InChI=1S/2C10H17NO2.C8H13NO2.CO2.ClH.Na/c2*1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7(5-9)4-8(10)11;2-1-3;;/h2*8-9H,4-6H2,1-3H3;6-7H,3-4H2,1-2H3,(H,10,11);;1H;/q;;;;;+1/p-1/t2*9-;7-;;;/m000.../s1.
What are the key properties of sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride?
sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride has a molecular weight of 624.15 g/mol, XLogP of -0.68, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride is sourced from PubChem (CID 157198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).