pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C20H28O3 — CID 176607282

IUPACpent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESC#CCCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C20H28O3/c1-6-7-8-13-23-19(21)20(4,5)12-9-14-22-18-15-16(2)10-11-17(18)3/h1,10-11,15H,7-9,12-14H2,2-5H3
InChIKeyGXAMIQCEXUIJIR-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.45
Rot. Bonds9

About pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 176607282) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namepent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
PubChem CID176607282
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namepent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESC#CCCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C20H28O3/c1-6-7-8-13-23-19(21)20(4,5)12-9-14-22-18-15-16(2)10-11-17(18)3/h1,10-11,15H,7-9,12-14H2,2-5H3
InChIKeyGXAMIQCEXUIJIR-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
2-but-3-ynoxy-1,4-dimethylbenzene
CID 63657851
(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 18710721
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-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 176607282) is pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is C#CCCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is GXAMIQCEXUIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-7-8-13-23-19(21)20(4,5)12-9-14-22-18-15-16(2)10-11-17(18)3/h1,10-11,15H,7-9,12-14H2,2-5H3.
What are the key properties of pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 316.44 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 176607282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).