sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride

C11H18NNaO4 — CID 173003333

IUPACsodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
SMILESCCOC(=O)C(C(=O)O)[C@@H](C#N)CC(C)C.[H-].[Na+]
InChIInChI=1S/C11H17NO4.Na.H/c1-4-16-11(15)9(10(13)14)8(6-12)5-7(2)3;;/h7-9H,4-5H2,1-3H3,(H,13,14);;/q;+1;-1/t8-,9?;;/m1../s1
InChIKeyBPQGARABKBXWFU-QMKDJUJBSA-N
MW251.26 g/mol
LogP-1.45
Rot. Bonds6

About sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride

sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride (PubChem CID 173003333) has the molecular formula C11H18NNaO4 and a molecular weight of 251.26 g/mol. Its IUPAC name is sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
PubChem CID173003333
Molecular FormulaC11H18NNaO4
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Namesodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
SMILESCCOC(=O)C(C(=O)O)[C@@H](C#N)CC(C)C.[H-].[Na+]
InChIInChI=1S/C11H17NO4.Na.H/c1-4-16-11(15)9(10(13)14)8(6-12)5-7(2)3;;/h7-9H,4-5H2,1-3H3,(H,13,14);;/q;+1;-1/t8-,9?;;/m1../s1
InChIKeyBPQGARABKBXWFU-QMKDJUJBSA-N
XLogP-1.45
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
2-(1-cyano-3-methylbutyl)propanedioic acid
CID 11651328
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
CID 157198841
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 101193624
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride?
The IUPAC name of sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride (CID 173003333) is sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride.
What is the SMILES notation for sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride?
The canonical SMILES for sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride is CCOC(=O)C(C(=O)O)[C@@H](C#N)CC(C)C.[H-].[Na+].
What is the InChIKey of sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride?
The InChIKey is BPQGARABKBXWFU-QMKDJUJBSA-N. The full InChI is InChI=1S/C11H17NO4.Na.H/c1-4-16-11(15)9(10(13)14)8(6-12)5-7(2)3;;/h7-9H,4-5H2,1-3H3,(H,13,14);;/q;+1;-1/t8-,9?;;/m1../s1.
What are the key properties of sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride?
sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride has a molecular weight of 251.26 g/mol, XLogP of -1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride is sourced from PubChem (CID 173003333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).