5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid

C22H34O5S — CID 20523974

IUPAC5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(SCCCC(C)(C)C(=O)O)c(C)cc1OCCCC(C)(C)C(=O)O
InChIInChI=1S/C22H34O5S/c1-15-14-18(28-12-8-10-22(5,6)20(25)26)16(2)13-17(15)27-11-7-9-21(3,4)19(23)24/h13-14H,7-12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyYDTRARRBHACXLO-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.56
Rot. Bonds12

About 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid

5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid (PubChem CID 20523974) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
PubChem CID20523974
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
SMILESCc1cc(SCCCC(C)(C)C(=O)O)c(C)cc1OCCCC(C)(C)C(=O)O
InChIInChI=1S/C22H34O5S/c1-15-14-18(28-12-8-10-22(5,6)20(25)26)16(2)13-17(15)27-11-7-9-21(3,4)19(23)24/h13-14H,7-12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyYDTRARRBHACXLO-UHFFFAOYSA-N
XLogP5.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid (CID 20523974) is 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid is Cc1cc(SCCCC(C)(C)C(=O)O)c(C)cc1OCCCC(C)(C)C(=O)O.
What is the InChIKey of 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is YDTRARRBHACXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5S/c1-15-14-18(28-12-8-10-22(5,6)20(25)26)16(2)13-17(15)27-11-7-9-21(3,4)19(23)24/h13-14H,7-12H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid?
5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 410.58 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 20523974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).