sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride

C11H21NaO4 — CID 175370933

IUPACsodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
SMILESCCCCC(CC)C(C)(C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C11H20O4.Na.H/c1-4-6-7-8(5-2)11(3,9(12)13)10(14)15;;/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15);;/q;+1;-1
InChIKeyBJPBVSOIKXQEQW-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.51
Rot. Bonds7

About sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride

sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride (PubChem CID 175370933) has the molecular formula C11H21NaO4 and a molecular weight of 240.27 g/mol. Its IUPAC name is sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
PubChem CID175370933
Molecular FormulaC11H21NaO4
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Namesodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
SMILESCCCCC(CC)C(C)(C(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C11H20O4.Na.H/c1-4-6-7-8(5-2)11(3,9(12)13)10(14)15;;/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15);;/q;+1;-1
InChIKeyBJPBVSOIKXQEQW-UHFFFAOYSA-N
XLogP-0.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;2-hexan-2-yl-2-methylpropanedioic acid;hydride
CID 174967737
3-ethyl-2,2-dimethylheptane
CID 20686447
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
CID 143472526
azane;2,3,3-tributyl-2,4-diethyloctanoic acid
CID 174659015
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
2-chloro-3-ethyl-2-methylheptane
CID 141208623
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748

Frequently Asked Questions

What is the IUPAC name of sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride?
The IUPAC name of sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride (CID 175370933) is sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride.
What is the SMILES notation for sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride?
The canonical SMILES for sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride is CCCCC(CC)C(C)(C(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride?
The InChIKey is BJPBVSOIKXQEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.Na.H/c1-4-6-7-8(5-2)11(3,9(12)13)10(14)15;;/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15);;/q;+1;-1.
What are the key properties of sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride?
sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride has a molecular weight of 240.27 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride is sourced from PubChem (CID 175370933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).