sodium 3,5,5-trimethylhexanoate

C9H17NaO2 — CID 23674506

IUPACsodium 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)[O-])CC(C)(C)C.[Na+]
InChIInChI=1S/C9H18O2.Na/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1
InChIKeyZHVCSGCGBCHVLW-UHFFFAOYSA-M
MW180.22 g/mol
LogP-1.80
Rot. Bonds3

About sodium 3,5,5-trimethylhexanoate

sodium 3,5,5-trimethylhexanoate (PubChem CID 23674506) has the molecular formula C9H17NaO2 and a molecular weight of 180.22 g/mol. Its IUPAC name is sodium 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Namesodium 3,5,5-trimethylhexanoate
PubChem CID23674506
Molecular FormulaC9H17NaO2
Molecular Weight180.22 g/mol
Exact Mass180.11
IUPAC Namesodium 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)[O-])CC(C)(C)C.[Na+]
InChIInChI=1S/C9H18O2.Na/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1
InChIKeyZHVCSGCGBCHVLW-UHFFFAOYSA-M
XLogP-1.80
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5,5-trimethylhexanoate?
The IUPAC name of sodium 3,5,5-trimethylhexanoate (CID 23674506) is sodium 3,5,5-trimethylhexanoate.
What is the SMILES notation for sodium 3,5,5-trimethylhexanoate?
The canonical SMILES for sodium 3,5,5-trimethylhexanoate is CC(CC(=O)[O-])CC(C)(C)C.[Na+].
What is the InChIKey of sodium 3,5,5-trimethylhexanoate?
The InChIKey is ZHVCSGCGBCHVLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2.Na/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3,5,5-trimethylhexanoate?
sodium 3,5,5-trimethylhexanoate has a molecular weight of 180.22 g/mol, XLogP of -1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5,5-trimethylhexanoate is sourced from PubChem (CID 23674506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).