sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate

C14H21NaO — CID 23688526

IUPACsodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
SMILESCC(C)(C)CC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C14H22O.Na/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;/h6-9,15H,10H2,1-5H3;/q;+1/p-1
InChIKeyYAHOGQYAIIYWKU-UHFFFAOYSA-M
MW228.31 g/mol
LogP0.48
Rot. Bonds2

About sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate

sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate (PubChem CID 23688526) has the molecular formula C14H21NaO and a molecular weight of 228.31 g/mol. Its IUPAC name is sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate.

Molecular Properties

Compound Namesodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
PubChem CID23688526
Molecular FormulaC14H21NaO
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Namesodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
SMILESCC(C)(C)CC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C14H22O.Na/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;/h6-9,15H,10H2,1-5H3;/q;+1/p-1
InChIKeyYAHOGQYAIIYWKU-UHFFFAOYSA-M
XLogP0.48
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-Pentylphenol
CID 6643
Bisphenol A
CID 6623
2,6-Di-tert-butyl-4-methylphenol
CID 31404
4-tert-Butylphenol
CID 7393
Hexestrol
CID 192197
4-Nonylphenol
CID 1752
2,4-Di-tert-butylphenol
CID 7311
4-Tert-octylphenol
CID 8814
Bisphenol B
CID 66166
4-Cumylphenol
CID 11742
4-Ethylphenol
CID 31242
4-Isopropylphenol
CID 7465

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate?
The IUPAC name of sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate (CID 23688526) is sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate.
What is the SMILES notation for sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate?
The canonical SMILES for sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate is CC(C)(C)CC(C)(C)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate?
The InChIKey is YAHOGQYAIIYWKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O.Na/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;/h6-9,15H,10H2,1-5H3;/q;+1/p-1.
What are the key properties of sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate?
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate has a molecular weight of 228.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate is sourced from PubChem (CID 23688526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).