2-tert-butyl-5-but-3-ynoxyphenol

C14H18O2 — CID 54288399

IUPAC2-tert-butyl-5-but-3-ynoxyphenol
SMILESC#CCCOc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C14H18O2/c1-5-6-9-16-11-7-8-12(13(15)10-11)14(2,3)4/h1,7-8,10,15H,6,9H2,2-4H3
InChIKeyRVUFVIKZVCGWFD-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.09
Rot. Bonds3

About 2-tert-butyl-5-but-3-ynoxyphenol

2-tert-butyl-5-but-3-ynoxyphenol (PubChem CID 54288399) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-tert-butyl-5-but-3-ynoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-5-but-3-ynoxyphenol
PubChem CID54288399
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-tert-butyl-5-but-3-ynoxyphenol
SMILESC#CCCOc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C14H18O2/c1-5-6-9-16-11-7-8-12(13(15)10-11)14(2,3)4/h1,7-8,10,15H,6,9H2,2-4H3
InChIKeyRVUFVIKZVCGWFD-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.09
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

4-but-3-ynoxyphenol
CID 43143414
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
2-tert-butyl-4-(2-hydroxyethoxy)phenol
CID 18353567
4-but-3-ynoxy-1,2-difluorobenzene
CID 63656648
(4-tert-butyl-3-hydroxyphenyl) hydrogen carbonate
CID 87705935
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
3-hex-5-ynoxy-5-methylphenol
CID 142382541
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
4-oct-7-ynoxyphenol
CID 166068897
1-but-3-ynoxy-4-(trifluoromethoxy)benzene
CID 115777016
1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
CID 153497143
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-but-3-ynoxyphenol?
The IUPAC name of 2-tert-butyl-5-but-3-ynoxyphenol (CID 54288399) is 2-tert-butyl-5-but-3-ynoxyphenol.
What is the SMILES notation for 2-tert-butyl-5-but-3-ynoxyphenol?
The canonical SMILES for 2-tert-butyl-5-but-3-ynoxyphenol is C#CCCOc1ccc(C(C)(C)C)c(O)c1.
What is the InChIKey of 2-tert-butyl-5-but-3-ynoxyphenol?
The InChIKey is RVUFVIKZVCGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-6-9-16-11-7-8-12(13(15)10-11)14(2,3)4/h1,7-8,10,15H,6,9H2,2-4H3.
What are the key properties of 2-tert-butyl-5-but-3-ynoxyphenol?
2-tert-butyl-5-but-3-ynoxyphenol has a molecular weight of 218.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-but-3-ynoxyphenol is sourced from PubChem (CID 54288399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).