hex-5-en-3-yn-2-ol

C6H8O — CID 5151436

IUPAChex-5-en-3-yn-2-ol
SMILESC=CC#CC(C)O
InChIInChI=1S/C6H8O/c1-3-4-5-6(2)7/h3,6-7H,1H2,2H3
InChIKeyXKOCRDLVZPKQID-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.56
Rot. Bonds

About hex-5-en-3-yn-2-ol

hex-5-en-3-yn-2-ol (PubChem CID 5151436) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is hex-5-en-3-yn-2-ol.

Molecular Properties

Compound Namehex-5-en-3-yn-2-ol
PubChem CID5151436
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Namehex-5-en-3-yn-2-ol
SMILESC=CC#CC(C)O
InChIInChI=1S/C6H8O/c1-3-4-5-6(2)7/h3,6-7H,1H2,2H3
InChIKeyXKOCRDLVZPKQID-UHFFFAOYSA-N
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.56
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 hex-5-en-3-yn-2-ol?
The IUPAC name of hex-5-en-3-yn-2-ol (CID 5151436) is hex-5-en-3-yn-2-ol.
What is the SMILES notation for hex-5-en-3-yn-2-ol?
The canonical SMILES for hex-5-en-3-yn-2-ol is C=CC#CC(C)O.
What is the InChIKey of hex-5-en-3-yn-2-ol?
The InChIKey is XKOCRDLVZPKQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3,6-7H,1H2,2H3.
What are the key properties of hex-5-en-3-yn-2-ol?
hex-5-en-3-yn-2-ol has a molecular weight of 96.13 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yn-2-ol is sourced from PubChem (CID 5151436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).