sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid

C12H23NaO4 — CID 174968697

IUPACsodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid
SMILESCCCCCC(C(C)C)C(C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C12H22O4.Na.H/c1-4-5-6-7-9(8(2)3)10(11(13)14)12(15)16;;/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;+1;-1
InChIKeyZXMPYNGZJKXTRK-UHFFFAOYSA-N
MW254.30 g/mol
LogP-0.26
Rot. Bonds8

About sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid

sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid (PubChem CID 174968697) has the molecular formula C12H23NaO4 and a molecular weight of 254.30 g/mol. Its IUPAC name is sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid.

Molecular Properties

Compound Namesodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid
PubChem CID174968697
Molecular FormulaC12H23NaO4
Molecular Weight254.30 g/mol
Exact Mass254.15
IUPAC Namesodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid
SMILESCCCCCC(C(C)C)C(C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C12H22O4.Na.H/c1-4-5-6-7-9(8(2)3)10(11(13)14)12(15)16;;/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;+1;-1
InChIKeyZXMPYNGZJKXTRK-UHFFFAOYSA-N
XLogP-0.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-heptan-2-ylpropanedioic acid;hydride
CID 175224812
2-nonadecan-2-ylpropanedioic acid
CID 22179077
2-(2-methyloctadecan-3-yl)butanedioic acid
CID 87918895
2-methyl-3-propan-2-yltetradecane
CID 154298453
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
methanol;2-methylheptanoic acid
CID 174821979
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
heptane;2-methylheptadecanoic acid
CID 175511035
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
2-(4-methylundecan-2-yl)propanedioic acid
CID 118536076
sodium;dodecan-2-ol;hydride
CID 174187549

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid?
The IUPAC name of sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid (CID 174968697) is sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid.
What is the SMILES notation for sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid?
The canonical SMILES for sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid is CCCCCC(C(C)C)C(C(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid?
The InChIKey is ZXMPYNGZJKXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.Na.H/c1-4-5-6-7-9(8(2)3)10(11(13)14)12(15)16;;/h8-10H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid?
sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid has a molecular weight of 254.30 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-(2-methyloctan-3-yl)propanedioic acid is sourced from PubChem (CID 174968697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).