potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate

C15H21KO3 — CID 175708073

IUPACpotassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate
SMILESCCCCCC(C)c1cc(C(=O)[O-])c(C)cc1O.[K+]
InChIInChI=1S/C15H22O3.K/c1-4-5-6-7-10(2)12-9-13(15(17)18)11(3)8-14(12)16;/h8-10,16H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyCEMHVBXGHSNNHZ-UHFFFAOYSA-M
MW288.43 g/mol
LogP-0.25
Rot. Bonds6

About potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate

potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate (PubChem CID 175708073) has the molecular formula C15H21KO3 and a molecular weight of 288.43 g/mol. Its IUPAC name is potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namepotassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate
PubChem CID175708073
Molecular FormulaC15H21KO3
Molecular Weight288.43 g/mol
Exact Mass288.11
IUPAC Namepotassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate
SMILESCCCCCC(C)c1cc(C(=O)[O-])c(C)cc1O.[K+]
InChIInChI=1S/C15H22O3.K/c1-4-5-6-7-10(2)12-9-13(15(17)18)11(3)8-14(12)16;/h8-10,16H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyCEMHVBXGHSNNHZ-UHFFFAOYSA-M
XLogP-0.25
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
4-(butoxymethyl)-2-dodecan-2-yl-6-methylphenol
CID 19868288
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
2,6-di(hexadecan-2-yl)-4-propylphenol
CID 21499301
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
5-heptadecan-2-yl-4-hydroxy-1H-pyridin-2-one;hydrochloride
CID 70391888
ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
CID 175086104
4-hexan-2-ylbenzene-1,3-diol
CID 66695243
3-dodecan-2-yl-4-methylbenzenesulfonate
CID 23594683
2-icosan-9-ylbenzoate
CID 23205653

Frequently Asked Questions

What is the IUPAC name of potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate?
The IUPAC name of potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate (CID 175708073) is potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate?
The canonical SMILES for potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate is CCCCCC(C)c1cc(C(=O)[O-])c(C)cc1O.[K+].
What is the InChIKey of potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate?
The InChIKey is CEMHVBXGHSNNHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O3.K/c1-4-5-6-7-10(2)12-9-13(15(17)18)11(3)8-14(12)16;/h8-10,16H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate?
potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate has a molecular weight of 288.43 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 175708073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).