4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol

C16H22O2 — CID 63214237

IUPAC4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCC(C)C
InChIInChI=1S/C16H22O2/c1-13(2)9-11-18-16-8-7-15(12-14(16)3)6-4-5-10-17/h7-8,12-13,17H,5,9-11H2,1-3H3
InChIKeyPZPITQJRAGEISY-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.15
Rot. Bonds5

About 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol

4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol (PubChem CID 63214237) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
PubChem CID63214237
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCC(C)C
InChIInChI=1S/C16H22O2/c1-13(2)9-11-18-16-8-7-15(12-14(16)3)6-4-5-10-17/h7-8,12-13,17H,5,9-11H2,1-3H3
InChIKeyPZPITQJRAGEISY-UHFFFAOYSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol (CID 63214237) is 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCCC(C)C.
What is the InChIKey of 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol?
The InChIKey is PZPITQJRAGEISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(2)9-11-18-16-8-7-15(12-14(16)3)6-4-5-10-17/h7-8,12-13,17H,5,9-11H2,1-3H3.
What are the key properties of 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol?
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).