3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol

C15H18O3 — CID 63937093

IUPAC3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OC1CCOCC1
InChIInChI=1S/C15H18O3/c1-12-11-13(3-2-8-16)4-5-15(12)18-14-6-9-17-10-7-14/h4-5,11,14,16H,6-10H2,1H3
InChIKeyXMWVTOXXNOAXMX-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.90
Rot. Bonds2

About 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol

3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol (PubChem CID 63937093) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
PubChem CID63937093
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OC1CCOCC1
InChIInChI=1S/C15H18O3/c1-12-11-13(3-2-8-16)4-5-15(12)18-14-6-9-17-10-7-14/h4-5,11,14,16H,6-10H2,1H3
InChIKeyXMWVTOXXNOAXMX-UHFFFAOYSA-N
XLogP1.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63937286
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
3-(4-cyclohexyloxy-3-methylphenyl)prop-2-yn-1-ol
CID 63214410
4-[3-methyl-4-(oxolan-3-yloxy)phenyl]but-3-yn-1-ol
CID 63563810
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol
CID 64738452
3-[2-(oxan-4-yloxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 63937091
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63936692
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-[2-fluoro-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol
CID 65203029

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol (CID 63937093) is 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OC1CCOCC1.
What is the InChIKey of 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol?
The InChIKey is XMWVTOXXNOAXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-12-11-13(3-2-8-16)4-5-15(12)18-14-6-9-17-10-7-14/h4-5,11,14,16H,6-10H2,1H3.
What are the key properties of 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(oxan-4-yloxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63937093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).