4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol

C14H18O2 — CID 63214458

IUPAC4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC(C)C
InChIInChI=1S/C14H18O2/c1-11(2)16-14-8-7-13(10-12(14)3)6-4-5-9-15/h7-8,10-11,15H,5,9H2,1-3H3
InChIKeyUNUOKTKLMGSFST-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds3

About 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol

4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol (PubChem CID 63214458) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
PubChem CID63214458
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC(C)C
InChIInChI=1S/C14H18O2/c1-11(2)16-14-8-7-13(10-12(14)3)6-4-5-9-15/h7-8,10-11,15H,5,9H2,1-3H3
InChIKeyUNUOKTKLMGSFST-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
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-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63937286

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol (CID 63214458) is 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OC(C)C.
What is the InChIKey of 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol?
The InChIKey is UNUOKTKLMGSFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)16-14-8-7-13(10-12(14)3)6-4-5-9-15/h7-8,10-11,15H,5,9H2,1-3H3.
What are the key properties of 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol?
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 63214458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).