1-phenylpent-4-yne-2,3-diol

C11H12O2 — CID 54350652

IUPAC1-phenylpent-4-yne-2,3-diol
SMILESC#CC(O)C(O)Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h1,3-7,10-13H,8H2
InChIKeyJTDUVZFQYDSCSR-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.58
Rot. Bonds3

About 1-phenylpent-4-yne-2,3-diol

1-phenylpent-4-yne-2,3-diol (PubChem CID 54350652) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-phenylpent-4-yne-2,3-diol.

Molecular Properties

Compound Name1-phenylpent-4-yne-2,3-diol
PubChem CID54350652
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1-phenylpent-4-yne-2,3-diol
SMILESC#CC(O)C(O)Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h1,3-7,10-13H,8H2
InChIKeyJTDUVZFQYDSCSR-UHFFFAOYSA-N
XLogP0.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.58
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

(4R)-4-amino-5-phenylpent-1-yn-3-ol
CID 164658344
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol
CID 101254025
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
CID 11665538
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
3,4-diamino-1-phenylbutan-2-ol
CID 66646271
1-phenylhexane-2,3-diol
CID 68731092
(1R)-1,2-diphenylethanol
CID 1379022

Frequently Asked Questions

What is the IUPAC name of 1-phenylpent-4-yne-2,3-diol?
The IUPAC name of 1-phenylpent-4-yne-2,3-diol (CID 54350652) is 1-phenylpent-4-yne-2,3-diol.
What is the SMILES notation for 1-phenylpent-4-yne-2,3-diol?
The canonical SMILES for 1-phenylpent-4-yne-2,3-diol is C#CC(O)C(O)Cc1ccccc1.
What is the InChIKey of 1-phenylpent-4-yne-2,3-diol?
The InChIKey is JTDUVZFQYDSCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h1,3-7,10-13H,8H2.
What are the key properties of 1-phenylpent-4-yne-2,3-diol?
1-phenylpent-4-yne-2,3-diol has a molecular weight of 176.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpent-4-yne-2,3-diol is sourced from PubChem (CID 54350652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).