6-phenylhex-5-yn-3-ol

C12H14O — CID 518784

IUPAC6-phenylhex-5-yn-3-ol
SMILESCCC(O)CC#Cc1ccccc1
InChIInChI=1S/C12H14O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,10H2,1H3
InChIKeyJVUYLVMRBQNROA-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.20
Rot. Bonds2

About 6-phenylhex-5-yn-3-ol

6-phenylhex-5-yn-3-ol (PubChem CID 518784) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 6-phenylhex-5-yn-3-ol.

Molecular Properties

Compound Name6-phenylhex-5-yn-3-ol
PubChem CID518784
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name6-phenylhex-5-yn-3-ol
SMILESCCC(O)CC#Cc1ccccc1
InChIInChI=1S/C12H14O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,10H2,1H3
InChIKeyJVUYLVMRBQNROA-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-phenylhex-5-yn-3-ol?
The IUPAC name of 6-phenylhex-5-yn-3-ol (CID 518784) is 6-phenylhex-5-yn-3-ol.
What is the SMILES notation for 6-phenylhex-5-yn-3-ol?
The canonical SMILES for 6-phenylhex-5-yn-3-ol is CCC(O)CC#Cc1ccccc1.
What is the InChIKey of 6-phenylhex-5-yn-3-ol?
The InChIKey is JVUYLVMRBQNROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,10H2,1H3.
What are the key properties of 6-phenylhex-5-yn-3-ol?
6-phenylhex-5-yn-3-ol has a molecular weight of 174.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhex-5-yn-3-ol is sourced from PubChem (CID 518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).