4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol

C18H26O3 — CID 66224702

IUPAC4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
SMILESCC(C)(C)CCOCCOc1ccc(C#CCCO)cc1
InChIInChI=1S/C18H26O3/c1-18(2,3)11-13-20-14-15-21-17-9-7-16(8-10-17)6-4-5-12-19/h7-10,19H,5,11-15H2,1-3H3
InChIKeyKQNBUFCFQMUFOT-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.25
Rot. Bonds7

About 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol

4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 66224702) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
PubChem CID66224702
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
SMILESCC(C)(C)CCOCCOc1ccc(C#CCCO)cc1
InChIInChI=1S/C18H26O3/c1-18(2,3)11-13-20-14-15-21-17-9-7-16(8-10-17)6-4-5-12-19/h7-10,19H,5,11-15H2,1-3H3
InChIKeyKQNBUFCFQMUFOT-UHFFFAOYSA-N
XLogP3.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203197
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
CID 62337947

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol (CID 66224702) is 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol is CC(C)(C)CCOCCOc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is KQNBUFCFQMUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-18(2,3)11-13-20-14-15-21-17-9-7-16(8-10-17)6-4-5-12-19/h7-10,19H,5,11-15H2,1-3H3.
What are the key properties of 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol?
4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 290.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 66224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).