5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne

C23H28O3 — CID 158659944

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3.C8H6/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-3-5-7-8-6-4-2/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);1-2H3
InChIKeyICPZNDDLINOIIM-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.61
Rot. Bonds6

About 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne

5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne (PubChem CID 158659944) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
PubChem CID158659944
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3.C8H6/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-3-5-7-8-6-4-2/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);1-2H3
InChIKeyICPZNDDLINOIIM-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
N-(5-amino-2-methylphenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54855799
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne (CID 158659944) is 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne is CC#CC#CC#CC.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne?
The InChIKey is ICPZNDDLINOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C8H6/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;1-3-5-7-8-6-4-2/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);1-2H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne?
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne has a molecular weight of 352.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne is sourced from PubChem (CID 158659944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).