4-methyl-5-phenylpent-4-en-2-yn-1-ol

C12H12O — CID 91522186

IUPAC4-methyl-5-phenylpent-4-en-2-yn-1-ol
SMILESCC(C#CCO)=Cc1ccccc1
InChIInChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-4,7-8,10,13H,9H2,1H3
InChIKeyLLTHNUNQMYMRSV-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.09
Rot. Bonds1

About 4-methyl-5-phenylpent-4-en-2-yn-1-ol

4-methyl-5-phenylpent-4-en-2-yn-1-ol (PubChem CID 91522186) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-methyl-5-phenylpent-4-en-2-yn-1-ol.

Molecular Properties

Compound Name4-methyl-5-phenylpent-4-en-2-yn-1-ol
PubChem CID91522186
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name4-methyl-5-phenylpent-4-en-2-yn-1-ol
SMILESCC(C#CCO)=Cc1ccccc1
InChIInChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-4,7-8,10,13H,9H2,1H3
InChIKeyLLTHNUNQMYMRSV-UHFFFAOYSA-N
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenylpent-4-en-2-yn-1-ol?
The IUPAC name of 4-methyl-5-phenylpent-4-en-2-yn-1-ol (CID 91522186) is 4-methyl-5-phenylpent-4-en-2-yn-1-ol.
What is the SMILES notation for 4-methyl-5-phenylpent-4-en-2-yn-1-ol?
The canonical SMILES for 4-methyl-5-phenylpent-4-en-2-yn-1-ol is CC(C#CCO)=Cc1ccccc1.
What is the InChIKey of 4-methyl-5-phenylpent-4-en-2-yn-1-ol?
The InChIKey is LLTHNUNQMYMRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-4,7-8,10,13H,9H2,1H3.
What are the key properties of 4-methyl-5-phenylpent-4-en-2-yn-1-ol?
4-methyl-5-phenylpent-4-en-2-yn-1-ol has a molecular weight of 172.23 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenylpent-4-en-2-yn-1-ol is sourced from PubChem (CID 91522186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).