sodium 3-methylheptan-3-olate

C8H17NaO — CID 23710708

IUPACsodium 3-methylheptan-3-olate
SMILESCCCCC(C)([O-])CC.[Na+]
InChIInChI=1S/C8H17O.Na/c1-4-6-7-8(3,9)5-2;/h4-7H2,1-3H3;/q-1;+1
InChIKeyITALZFJKAJFGHT-UHFFFAOYSA-N
MW152.21 g/mol
LogP-1.29
Rot. Bonds4

About sodium 3-methylheptan-3-olate

sodium 3-methylheptan-3-olate (PubChem CID 23710708) has the molecular formula C8H17NaO and a molecular weight of 152.21 g/mol. Its IUPAC name is sodium 3-methylheptan-3-olate.

Molecular Properties

Compound Namesodium 3-methylheptan-3-olate
PubChem CID23710708
Molecular FormulaC8H17NaO
Molecular Weight152.21 g/mol
Exact Mass152.12
IUPAC Namesodium 3-methylheptan-3-olate
SMILESCCCCC(C)([O-])CC.[Na+]
InChIInChI=1S/C8H17O.Na/c1-4-6-7-8(3,9)5-2;/h4-7H2,1-3H3;/q-1;+1
InChIKeyITALZFJKAJFGHT-UHFFFAOYSA-N
XLogP-1.29
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze sodium 3-methylheptan-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylheptan-3-olate?
The IUPAC name of sodium 3-methylheptan-3-olate (CID 23710708) is sodium 3-methylheptan-3-olate.
What is the SMILES notation for sodium 3-methylheptan-3-olate?
The canonical SMILES for sodium 3-methylheptan-3-olate is CCCCC(C)([O-])CC.[Na+].
What is the InChIKey of sodium 3-methylheptan-3-olate?
The InChIKey is ITALZFJKAJFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O.Na/c1-4-6-7-8(3,9)5-2;/h4-7H2,1-3H3;/q-1;+1.
What are the key properties of sodium 3-methylheptan-3-olate?
sodium 3-methylheptan-3-olate has a molecular weight of 152.21 g/mol, XLogP of -1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylheptan-3-olate is sourced from PubChem (CID 23710708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).