hexa-4,5-dien-2-yn-1-ol

C6H6O — CID 12671651

IUPAChexa-4,5-dien-2-yn-1-ol
SMILESC=C=CC#CCO
InChIInChI=1S/C6H6O/c1-2-3-4-5-6-7/h3,7H,1,6H2
InChIKeyWWSLKDIDNFOZRY-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.32
Rot. Bonds

About hexa-4,5-dien-2-yn-1-ol

hexa-4,5-dien-2-yn-1-ol (PubChem CID 12671651) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is hexa-4,5-dien-2-yn-1-ol.

Molecular Properties

Compound Namehexa-4,5-dien-2-yn-1-ol
PubChem CID12671651
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Namehexa-4,5-dien-2-yn-1-ol
SMILESC=C=CC#CCO
InChIInChI=1S/C6H6O/c1-2-3-4-5-6-7/h3,7H,1,6H2
InChIKeyWWSLKDIDNFOZRY-UHFFFAOYSA-N
XLogP0.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.32
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 hexa-4,5-dien-2-yn-1-ol?
The IUPAC name of hexa-4,5-dien-2-yn-1-ol (CID 12671651) is hexa-4,5-dien-2-yn-1-ol.
What is the SMILES notation for hexa-4,5-dien-2-yn-1-ol?
The canonical SMILES for hexa-4,5-dien-2-yn-1-ol is C=C=CC#CCO.
What is the InChIKey of hexa-4,5-dien-2-yn-1-ol?
The InChIKey is WWSLKDIDNFOZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-2-3-4-5-6-7/h3,7H,1,6H2.
What are the key properties of hexa-4,5-dien-2-yn-1-ol?
hexa-4,5-dien-2-yn-1-ol has a molecular weight of 94.11 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-dien-2-yn-1-ol is sourced from PubChem (CID 12671651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).