ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate

C16H20O3 — CID 114189747

IUPACethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC#CC(C)(C)C)cc1
InChIInChI=1S/C16H20O3/c1-5-18-15(17)13-7-9-14(10-8-13)19-12-6-11-16(2,3)4/h7-10H,5,12H2,1-4H3
InChIKeyVBZLOKRJIFKYDQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate

ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate (PubChem CID 114189747) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
PubChem CID114189747
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
SMILESCCOC(=O)c1ccc(OCC#CC(C)(C)C)cc1
InChIInChI=1S/C16H20O3/c1-5-18-15(17)13-7-9-14(10-8-13)19-12-6-11-16(2,3)4/h7-10H,5,12H2,1-4H3
InChIKeyVBZLOKRJIFKYDQ-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-(2-chloroprop-2-enoxy)benzoate
CID 60644502
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate?
The IUPAC name of ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate (CID 114189747) is ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate.
What is the SMILES notation for ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate?
The canonical SMILES for ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate is CCOC(=O)c1ccc(OCC#CC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate?
The InChIKey is VBZLOKRJIFKYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-18-15(17)13-7-9-14(10-8-13)19-12-6-11-16(2,3)4/h7-10H,5,12H2,1-4H3.
What are the key properties of ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate?
ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate has a molecular weight of 260.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate is sourced from PubChem (CID 114189747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).