hepta-1,6-dien-4-yn-3-ol

C7H8O — CID 130122481

IUPAChepta-1,6-dien-4-yn-3-ol
SMILESC=CC#CC(O)C=C
InChIInChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h3-4,7-8H,1-2H2
InChIKeyXARQPRWUWOTJJQ-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.72
Rot. Bonds1

About hepta-1,6-dien-4-yn-3-ol

hepta-1,6-dien-4-yn-3-ol (PubChem CID 130122481) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is hepta-1,6-dien-4-yn-3-ol.

Molecular Properties

Compound Namehepta-1,6-dien-4-yn-3-ol
PubChem CID130122481
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namehepta-1,6-dien-4-yn-3-ol
SMILESC=CC#CC(O)C=C
InChIInChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h3-4,7-8H,1-2H2
InChIKeyXARQPRWUWOTJJQ-UHFFFAOYSA-N
XLogP0.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yn-3-ol?
The IUPAC name of hepta-1,6-dien-4-yn-3-ol (CID 130122481) is hepta-1,6-dien-4-yn-3-ol.
What is the SMILES notation for hepta-1,6-dien-4-yn-3-ol?
The canonical SMILES for hepta-1,6-dien-4-yn-3-ol is C=CC#CC(O)C=C.
What is the InChIKey of hepta-1,6-dien-4-yn-3-ol?
The InChIKey is XARQPRWUWOTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h3-4,7-8H,1-2H2.
What are the key properties of hepta-1,6-dien-4-yn-3-ol?
hepta-1,6-dien-4-yn-3-ol has a molecular weight of 108.14 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yn-3-ol is sourced from PubChem (CID 130122481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).