sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate

C15H27NaO3 — CID 23693338

IUPACsodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate
SMILESCC1CCC(CCCC(C)(O)CC(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C15H28O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h11-12,18H,5-10H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyBMQSKAWWTIRIBY-UHFFFAOYSA-M
MW278.37 g/mol
LogP-0.88
Rot. Bonds6

About sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate

sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate (PubChem CID 23693338) has the molecular formula C15H27NaO3 and a molecular weight of 278.37 g/mol. Its IUPAC name is sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate
PubChem CID23693338
Molecular FormulaC15H27NaO3
Molecular Weight278.37 g/mol
Exact Mass278.19
IUPAC Namesodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate
SMILESCC1CCC(CCCC(C)(O)CC(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C15H28O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h11-12,18H,5-10H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyBMQSKAWWTIRIBY-UHFFFAOYSA-M
XLogP-0.88
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate?
The IUPAC name of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate (CID 23693338) is sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate.
What is the SMILES notation for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate?
The canonical SMILES for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate is CC1CCC(CCCC(C)(O)CC(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate?
The InChIKey is BMQSKAWWTIRIBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h11-12,18H,5-10H2,1-4H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate?
sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate has a molecular weight of 278.37 g/mol, XLogP of -0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopentyl)hexanoate is sourced from PubChem (CID 23693338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).