potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate

C26H21KO4S — CID 44576921

IUPACpotassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate
SMILESCOCc1ccccc1C#CC#Cc1cc(C(=O)[O-])sc1C(O)C#CC#CC(C)(C)C.[K+]
InChIInChI=1S/C26H22O4S.K/c1-26(2,3)16-10-9-15-22(27)24-20(17-23(31-24)25(28)29)13-7-5-11-19-12-6-8-14-21(19)18-30-4;/h6,8,12,14,17,22,27H,18H2,1-4H3,(H,28,29);/q;+1/p-1
InChIKeyYURXFUNFPQAURW-UHFFFAOYSA-M
MW468.62 g/mol
LogP-0.25
Rot. Bonds4

About potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate

potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate (PubChem CID 44576921) has the molecular formula C26H21KO4S and a molecular weight of 468.62 g/mol. Its IUPAC name is potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepotassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate
PubChem CID44576921
Molecular FormulaC26H21KO4S
Molecular Weight468.62 g/mol
Exact Mass468.08
IUPAC Namepotassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate
SMILESCOCc1ccccc1C#CC#Cc1cc(C(=O)[O-])sc1C(O)C#CC#CC(C)(C)C.[K+]
InChIInChI=1S/C26H22O4S.K/c1-26(2,3)16-10-9-15-22(27)24-20(17-23(31-24)25(28)29)13-7-5-11-19-12-6-8-14-21(19)18-30-4;/h6,8,12,14,17,22,27H,18H2,1-4H3,(H,28,29);/q;+1/p-1
InChIKeyYURXFUNFPQAURW-UHFFFAOYSA-M
XLogP-0.25
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate?
The IUPAC name of potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate (CID 44576921) is potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate.
What is the SMILES notation for potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate?
The canonical SMILES for potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate is COCc1ccccc1C#CC#Cc1cc(C(=O)[O-])sc1C(O)C#CC#CC(C)(C)C.[K+].
What is the InChIKey of potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate?
The InChIKey is YURXFUNFPQAURW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22O4S.K/c1-26(2,3)16-10-9-15-22(27)24-20(17-23(31-24)25(28)29)13-7-5-11-19-12-6-8-14-21(19)18-30-4;/h6,8,12,14,17,22,27H,18H2,1-4H3,(H,28,29);/q;+1/p-1.
What are the key properties of potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate?
potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate has a molecular weight of 468.62 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(1-hydroxy-6,6-dimethylhepta-2,4-diynyl)-4-[4-[2-(methoxymethyl)phenyl]buta-1,3-diynyl]thiophene-2-carboxylate is sourced from PubChem (CID 44576921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).