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

C16H20O3 — CID 83134156

IUPAC3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(OCC2CCCCO2)ccc1C#CCO
InChIInChI=1S/C16H20O3/c1-13-11-15(8-7-14(13)5-4-9-17)19-12-16-6-2-3-10-18-16/h7-8,11,16-17H,2-3,6,9-10,12H2,1H3
InChIKeyLFNWTBLOOQUNFU-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.29
Rot. Bonds3

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

3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 83134156) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
PubChem CID83134156
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(OCC2CCCCO2)ccc1C#CCO
InChIInChI=1S/C16H20O3/c1-13-11-15(8-7-14(13)5-4-9-17)19-12-16-6-2-3-10-18-16/h7-8,11,16-17H,2-3,6,9-10,12H2,1H3
InChIKeyLFNWTBLOOQUNFU-UHFFFAOYSA-N
XLogP2.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.29
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

3-[2-fluoro-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202481
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
3-[4-(2-cyclopropylethoxy)-2-methylphenyl]prop-2-yn-1-ol
CID 83134949
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
(1R)-1-[2-fluoro-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 107719943
3-[2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83134489
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
CID 54923275
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
2-[(4-chloro-3-fluorophenoxy)methyl]oxane
CID 82705903
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol (CID 83134156) is 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol is Cc1cc(OCC2CCCCO2)ccc1C#CCO.
What is the InChIKey of 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is LFNWTBLOOQUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-13-11-15(8-7-14(13)5-4-9-17)19-12-16-6-2-3-10-18-16/h7-8,11,16-17H,2-3,6,9-10,12H2,1H3.
What are the key properties of 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 260.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 83134156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).