1-cyclohexyl-4-phenylbut-3-yne-1,2-diol

C16H20O2 — CID 134942948

IUPAC1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
SMILESOC(C#Cc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C16H20O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1,3-4,7-8,14-18H,2,5-6,9-10H2
InChIKeyBIZFTKMJDJRKFU-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.34
Rot. Bonds2

About 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol

1-cyclohexyl-4-phenylbut-3-yne-1,2-diol (PubChem CID 134942948) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
PubChem CID134942948
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
SMILESOC(C#Cc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C16H20O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1,3-4,7-8,14-18H,2,5-6,9-10H2
InChIKeyBIZFTKMJDJRKFU-UHFFFAOYSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.34
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

1-cyclohexyl-3-phenylprop-2-yn-1-ol
CID 11042123
(1S)-1-cyclopropyl-3-phenylprop-2-yn-1-ol
CID 130716301
1-cyclohexyl-N,N-dimethyl-3-phenylprop-2-yn-1-amine
CID 132609452
N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline
CID 46185048
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
1-cyclohexyl-N-(3-phenylprop-2-ynyl)propan-1-amine
CID 55069022
(R)-cycloheptyl(phenyl)methanol
CID 94502427
2-phenylethynylcyclooctane
CID 71426639
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol?
The IUPAC name of 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol (CID 134942948) is 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol.
What is the SMILES notation for 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol?
The canonical SMILES for 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol is OC(C#Cc1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol?
The InChIKey is BIZFTKMJDJRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1,3-4,7-8,14-18H,2,5-6,9-10H2.
What are the key properties of 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol?
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol has a molecular weight of 244.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-phenylbut-3-yne-1,2-diol is sourced from PubChem (CID 134942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).