3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol

C11H12O2 — CID 169484952

IUPAC3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(CO)ccc1C#CCO
InChIInChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h4-5,7,12-13H,6,8H2,1H3
InChIKeyNENVCYFIRZNJDD-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.83
Rot. Bonds1

About 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol

3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol (PubChem CID 169484952) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
PubChem CID169484952
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(CO)ccc1C#CCO
InChIInChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h4-5,7,12-13H,6,8H2,1H3
InChIKeyNENVCYFIRZNJDD-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromobut-1-ynyl)-3-methylphenyl]methanol
CID 170466013
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235
[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
CID 170466010
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
CID 113396883
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol (CID 169484952) is 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol is Cc1cc(CO)ccc1C#CCO.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol?
The InChIKey is NENVCYFIRZNJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h4-5,7,12-13H,6,8H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol?
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol has a molecular weight of 176.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 169484952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).