1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol

C13H14O2 — CID 65411928

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CCOc2ccccc21
InChIInChI=1S/C13H14O2/c1-2-5-12(14)10-8-9-15-13-7-4-3-6-11(10)13/h1,3-4,6-7,10,12,14H,5,8-9H2
InChIKeyFRYKMTLRCHOWRG-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.94
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol

1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol (PubChem CID 65411928) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol
PubChem CID65411928
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CCOc2ccccc21
InChIInChI=1S/C13H14O2/c1-2-5-12(14)10-8-9-15-13-7-4-3-6-11(10)13/h1,3-4,6-7,10,12,14H,5,8-9H2
InChIKeyFRYKMTLRCHOWRG-UHFFFAOYSA-N
XLogP1.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)butan-1-ol
CID 65411536
1-(3,4-dihydro-2H-chromen-4-yl)-4,4,4-trifluorobutan-1-ol
CID 65410168
2-(2,3-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 107308166
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylbutan-1-ol
CID 79446143
1-(3,4-dihydro-2H-chromen-4-yl)-3-thiophen-3-ylpropan-1-ol
CID 65410166
1-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 65411728
2-(2-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 65409973
2-(2-chloro-4-fluorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 65409768
3,4-dihydro-2H-chromen-4-yl-(4-methylphenyl)methanol
CID 63709198
[1-(3,4-dihydro-2H-chromen-4-yl)-2-ethylbutyl]hydrazine
CID 105233719
(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
CID 57342248

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol (CID 65411928) is 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol is C#CCC(O)C1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol?
The InChIKey is FRYKMTLRCHOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-5-12(14)10-8-9-15-13-7-4-3-6-11(10)13/h1,3-4,6-7,10,12,14H,5,8-9H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol?
1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol has a molecular weight of 202.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol is sourced from PubChem (CID 65411928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).