4-benzylidenehepta-1,6-diyn-3-ol

C14H12O — CID 130127791

IUPAC4-benzylidenehepta-1,6-diyn-3-ol
SMILESC#CCC(=Cc1ccccc1)C(O)C#C
InChIInChI=1S/C14H12O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h1-2,5-7,9-11,14-15H,8H2
InChIKeyGPQJAINPAZTZME-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.09
Rot. Bonds3

About 4-benzylidenehepta-1,6-diyn-3-ol

4-benzylidenehepta-1,6-diyn-3-ol (PubChem CID 130127791) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-benzylidenehepta-1,6-diyn-3-ol.

Molecular Properties

Compound Name4-benzylidenehepta-1,6-diyn-3-ol
PubChem CID130127791
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name4-benzylidenehepta-1,6-diyn-3-ol
SMILESC#CCC(=Cc1ccccc1)C(O)C#C
InChIInChI=1S/C14H12O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h1-2,5-7,9-11,14-15H,8H2
InChIKeyGPQJAINPAZTZME-UHFFFAOYSA-N
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.09
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 4-benzylidenehepta-1,6-diyn-3-ol?
The IUPAC name of 4-benzylidenehepta-1,6-diyn-3-ol (CID 130127791) is 4-benzylidenehepta-1,6-diyn-3-ol.
What is the SMILES notation for 4-benzylidenehepta-1,6-diyn-3-ol?
The canonical SMILES for 4-benzylidenehepta-1,6-diyn-3-ol is C#CCC(=Cc1ccccc1)C(O)C#C.
What is the InChIKey of 4-benzylidenehepta-1,6-diyn-3-ol?
The InChIKey is GPQJAINPAZTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h1-2,5-7,9-11,14-15H,8H2.
What are the key properties of 4-benzylidenehepta-1,6-diyn-3-ol?
4-benzylidenehepta-1,6-diyn-3-ol has a molecular weight of 196.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidenehepta-1,6-diyn-3-ol is sourced from PubChem (CID 130127791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).