hepta-1,2-dien-6-yn-4-ol

C7H8O — CID 139260508

IUPAChepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)C=C=C
InChIInChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h1,6-8H,2,5H2
InChIKeySQQPQLIVSTUEOV-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.71
Rot. Bonds2

About hepta-1,2-dien-6-yn-4-ol

hepta-1,2-dien-6-yn-4-ol (PubChem CID 139260508) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is hepta-1,2-dien-6-yn-4-ol.

Molecular Properties

Compound Namehepta-1,2-dien-6-yn-4-ol
PubChem CID139260508
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namehepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)C=C=C
InChIInChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h1,6-8H,2,5H2
InChIKeySQQPQLIVSTUEOV-UHFFFAOYSA-N
XLogP0.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.71
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 hepta-1,2-dien-6-yn-4-ol?
The IUPAC name of hepta-1,2-dien-6-yn-4-ol (CID 139260508) is hepta-1,2-dien-6-yn-4-ol.
What is the SMILES notation for hepta-1,2-dien-6-yn-4-ol?
The canonical SMILES for hepta-1,2-dien-6-yn-4-ol is C#CCC(O)C=C=C.
What is the InChIKey of hepta-1,2-dien-6-yn-4-ol?
The InChIKey is SQQPQLIVSTUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-3-5-7(8)6-4-2/h1,6-8H,2,5H2.
What are the key properties of hepta-1,2-dien-6-yn-4-ol?
hepta-1,2-dien-6-yn-4-ol has a molecular weight of 108.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,2-dien-6-yn-4-ol is sourced from PubChem (CID 139260508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).