sodium;4-hydroxy-2-propylbenzoate;trihydrate

C10H17NaO6 — CID 67564094

IUPACsodium;4-hydroxy-2-propylbenzoate;trihydrate
SMILESCCCc1cc(O)ccc1C(=O)[O-].O.O.O.[Na+]
InChIInChI=1S/C10H12O3.Na.3H2O/c1-2-3-7-6-8(11)4-5-9(7)10(12)13;;;;/h4-6,11H,2-3H2,1H3,(H,12,13);;3*1H2/q;+1;;;/p-1
InChIKeyTURDPOKUFUKJBK-UHFFFAOYSA-M
MW256.23 g/mol
LogP-4.76
Rot. Bonds3

About sodium;4-hydroxy-2-propylbenzoate;trihydrate

sodium;4-hydroxy-2-propylbenzoate;trihydrate (PubChem CID 67564094) has the molecular formula C10H17NaO6 and a molecular weight of 256.23 g/mol. Its IUPAC name is sodium;4-hydroxy-2-propylbenzoate;trihydrate.

Molecular Properties

Compound Namesodium;4-hydroxy-2-propylbenzoate;trihydrate
PubChem CID67564094
Molecular FormulaC10H17NaO6
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namesodium;4-hydroxy-2-propylbenzoate;trihydrate
SMILESCCCc1cc(O)ccc1C(=O)[O-].O.O.O.[Na+]
InChIInChI=1S/C10H12O3.Na.3H2O/c1-2-3-7-6-8(11)4-5-9(7)10(12)13;;;;/h4-6,11H,2-3H2,1H3,(H,12,13);;3*1H2/q;+1;;;/p-1
InChIKeyTURDPOKUFUKJBK-UHFFFAOYSA-M
XLogP-4.76
TPSA154.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-4.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
barium(2+);bis(2-propylbenzoate)
CID 101299930
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
5-hydroxy-2-propylbenzoic acid
CID 23105136
4-hydroxy-2-pentylbenzoic acid
CID 23618603
disodium;2-hexadecylterephthalate
CID 101326237
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
hexa-2,4-dienoic acid;4-hydroxy-2-propylbenzoic acid
CID 173480280
[4-(4-hydroxyphenyl)cyclohexyl] 4-hydroxy-2-propylbenzoate
CID 67954843
2-(4-hydroxy-2-propylphenyl)butanoic acid
CID 142096449

Frequently Asked Questions

What is the IUPAC name of sodium;4-hydroxy-2-propylbenzoate;trihydrate?
The IUPAC name of sodium;4-hydroxy-2-propylbenzoate;trihydrate (CID 67564094) is sodium;4-hydroxy-2-propylbenzoate;trihydrate.
What is the SMILES notation for sodium;4-hydroxy-2-propylbenzoate;trihydrate?
The canonical SMILES for sodium;4-hydroxy-2-propylbenzoate;trihydrate is CCCc1cc(O)ccc1C(=O)[O-].O.O.O.[Na+].
What is the InChIKey of sodium;4-hydroxy-2-propylbenzoate;trihydrate?
The InChIKey is TURDPOKUFUKJBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3.Na.3H2O/c1-2-3-7-6-8(11)4-5-9(7)10(12)13;;;;/h4-6,11H,2-3H2,1H3,(H,12,13);;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;4-hydroxy-2-propylbenzoate;trihydrate?
sodium;4-hydroxy-2-propylbenzoate;trihydrate has a molecular weight of 256.23 g/mol, XLogP of -4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-hydroxy-2-propylbenzoate;trihydrate is sourced from PubChem (CID 67564094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).