1-(2-but-2-ynoxy-5-methylphenyl)ethanol

C13H16O2 — CID 62311951

IUPAC1-(2-but-2-ynoxy-5-methylphenyl)ethanol
SMILESCC#CCOc1ccc(C)cc1C(C)O
InChIInChI=1S/C13H16O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11,14H,8H2,1-3H3
InChIKeyKTRDPNUIKUQSDF-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.45
Rot. Bonds3

About 1-(2-but-2-ynoxy-5-methylphenyl)ethanol

1-(2-but-2-ynoxy-5-methylphenyl)ethanol (PubChem CID 62311951) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2-but-2-ynoxy-5-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(2-but-2-ynoxy-5-methylphenyl)ethanol
PubChem CID62311951
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(2-but-2-ynoxy-5-methylphenyl)ethanol
SMILESCC#CCOc1ccc(C)cc1C(C)O
InChIInChI=1S/C13H16O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11,14H,8H2,1-3H3
InChIKeyKTRDPNUIKUQSDF-UHFFFAOYSA-N
XLogP2.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.45
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

1-(5-methyl-2-pent-3-ynoxyphenyl)ethanol
CID 104808218
(1R)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 63367180
(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 78936543
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-(2-but-2-ynoxyphenyl)ethanol
CID 62311561
1-[2-(2,2-difluoroethoxy)-5-methylphenyl]ethanol
CID 60923086
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
CID 82849372
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
(1R)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78931205
(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78934280
1-[2-[(2,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanol
CID 61481674
1-[2-(2-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 43505392

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-ynoxy-5-methylphenyl)ethanol?
The IUPAC name of 1-(2-but-2-ynoxy-5-methylphenyl)ethanol (CID 62311951) is 1-(2-but-2-ynoxy-5-methylphenyl)ethanol.
What is the SMILES notation for 1-(2-but-2-ynoxy-5-methylphenyl)ethanol?
The canonical SMILES for 1-(2-but-2-ynoxy-5-methylphenyl)ethanol is CC#CCOc1ccc(C)cc1C(C)O.
What is the InChIKey of 1-(2-but-2-ynoxy-5-methylphenyl)ethanol?
The InChIKey is KTRDPNUIKUQSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11,14H,8H2,1-3H3.
What are the key properties of 1-(2-but-2-ynoxy-5-methylphenyl)ethanol?
1-(2-but-2-ynoxy-5-methylphenyl)ethanol has a molecular weight of 204.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-ynoxy-5-methylphenyl)ethanol is sourced from PubChem (CID 62311951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).