4-hydroxy-1-phenylhept-1-yn-3-one

C13H14O2 — CID 130646354

IUPAC4-hydroxy-1-phenylhept-1-yn-3-one
SMILESCCCC(O)C(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3
InChIKeyPLBDVEUOHGTLFS-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.77
Rot. Bonds3

About 4-hydroxy-1-phenylhept-1-yn-3-one

4-hydroxy-1-phenylhept-1-yn-3-one (PubChem CID 130646354) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-hydroxy-1-phenylhept-1-yn-3-one.

Molecular Properties

Compound Name4-hydroxy-1-phenylhept-1-yn-3-one
PubChem CID130646354
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-hydroxy-1-phenylhept-1-yn-3-one
SMILESCCCC(O)C(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3
InChIKeyPLBDVEUOHGTLFS-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-phenylhept-1-yn-3-one?
The IUPAC name of 4-hydroxy-1-phenylhept-1-yn-3-one (CID 130646354) is 4-hydroxy-1-phenylhept-1-yn-3-one.
What is the SMILES notation for 4-hydroxy-1-phenylhept-1-yn-3-one?
The canonical SMILES for 4-hydroxy-1-phenylhept-1-yn-3-one is CCCC(O)C(=O)C#Cc1ccccc1.
What is the InChIKey of 4-hydroxy-1-phenylhept-1-yn-3-one?
The InChIKey is PLBDVEUOHGTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3.
What are the key properties of 4-hydroxy-1-phenylhept-1-yn-3-one?
4-hydroxy-1-phenylhept-1-yn-3-one has a molecular weight of 202.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-phenylhept-1-yn-3-one is sourced from PubChem (CID 130646354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).