3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol

C14H18O2 — CID 83134235

IUPAC3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
SMILESCCC(C)Oc1ccc(C#CCO)c(C)c1
InChIInChI=1S/C14H18O2/c1-4-12(3)16-14-8-7-13(6-5-9-15)11(2)10-14/h7-8,10,12,15H,4,9H2,1-3H3
InChIKeyTXOKSMLSAKLCFJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds3

About 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol

3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol (PubChem CID 83134235) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
PubChem CID83134235
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
SMILESCCC(C)Oc1ccc(C#CCO)c(C)c1
InChIInChI=1S/C14H18O2/c1-4-12(3)16-14-8-7-13(6-5-9-15)11(2)10-14/h7-8,10,12,15H,4,9H2,1-3H3
InChIKeyTXOKSMLSAKLCFJ-UHFFFAOYSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.52
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

3-(2-methyl-4-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885433
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
3-[4-(2-cyclopropylethoxy)-2-methylphenyl]prop-2-yn-1-ol
CID 83134949
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
2-bromo-4-butan-2-yloxy-1-methylbenzene
CID 127004858
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
CID 83135004
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol (CID 83134235) is 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol is CCC(C)Oc1ccc(C#CCO)c(C)c1.
What is the InChIKey of 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol?
The InChIKey is TXOKSMLSAKLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-12(3)16-14-8-7-13(6-5-9-15)11(2)10-14/h7-8,10,12,15H,4,9H2,1-3H3.
What are the key properties of 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol?
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 83134235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).