3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol

C14H18O3 — CID 54974859

IUPAC3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(COC(C)C)cc1C#CCO
InChIInChI=1S/C14H18O3/c1-11(2)17-10-12-6-7-14(16-3)13(9-12)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3
InChIKeyWCGDGLUWHSVBNN-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.96
Rot. Bonds4

About 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol

3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol (PubChem CID 54974859) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
PubChem CID54974859
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(COC(C)C)cc1C#CCO
InChIInChI=1S/C14H18O3/c1-11(2)17-10-12-6-7-14(16-3)13(9-12)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3
InChIKeyWCGDGLUWHSVBNN-UHFFFAOYSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.96
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-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
[4-methoxy-3-(propan-2-yloxymethyl)phenyl]methanol
CID 62019697
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol (CID 54974859) is 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol is COc1ccc(COC(C)C)cc1C#CCO.
What is the InChIKey of 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is WCGDGLUWHSVBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(2)17-10-12-6-7-14(16-3)13(9-12)5-4-8-15/h6-7,9,11,15H,8,10H2,1-3H3.
What are the key properties of 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol?
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 234.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).