sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid

C23H39NaO5 — CID 162058598

IUPACsodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
SMILESC=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O.C=C(C)[C-](C)C(C)(C)C(C)(C)C(=O)O.[Na+]
InChIInChI=1S/C12H21O2.C11H18O3.Na/c1-8(2)9(3)11(4,5)12(6,7)10(13)14;1-7(2)8(12)10(3,4)11(5,6)9(13)14;/h1H2,2-7H3,(H,13,14);1H2,2-6H3,(H,13,14);/q-1;;+1
InChIKeyINMDKYSVXGWZCU-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.57
Rot. Bonds8

About sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid

sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid (PubChem CID 162058598) has the molecular formula C23H39NaO5 and a molecular weight of 418.55 g/mol. Its IUPAC name is sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid.

Molecular Properties

Compound Namesodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
PubChem CID162058598
Molecular FormulaC23H39NaO5
Molecular Weight418.55 g/mol
Exact Mass418.27
IUPAC Namesodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
SMILESC=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O.C=C(C)[C-](C)C(C)(C)C(C)(C)C(=O)O.[Na+]
InChIInChI=1S/C12H21O2.C11H18O3.Na/c1-8(2)9(3)11(4,5)12(6,7)10(13)14;1-7(2)8(12)10(3,4)11(5,6)9(13)14;/h1H2,2-7H3,(H,13,14);1H2,2-6H3,(H,13,14);/q-1;;+1
InChIKeyINMDKYSVXGWZCU-UHFFFAOYSA-N
XLogP2.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The IUPAC name of sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid (CID 162058598) is sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid.
What is the SMILES notation for sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The canonical SMILES for sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid is C=C(C)C(=O)C(C)(C)C(C)(C)C(=O)O.C=C(C)[C-](C)C(C)(C)C(C)(C)C(=O)O.[Na+].
What is the InChIKey of sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
The InChIKey is INMDKYSVXGWZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O2.C11H18O3.Na/c1-8(2)9(3)11(4,5)12(6,7)10(13)14;1-7(2)8(12)10(3,4)11(5,6)9(13)14;/h1H2,2-7H3,(H,13,14);1H2,2-6H3,(H,13,14);/q-1;;+1.
What are the key properties of sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid?
sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid has a molecular weight of 418.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2,3,3,4,5-hexamethylhex-5-enoic acid;2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid is sourced from PubChem (CID 162058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).