8-phenyloct-4-yne-1,6-diol

C14H18O2 — CID 101480426

IUPAC8-phenyloct-4-yne-1,6-diol
SMILESOCCCC#CC(O)CCc1ccccc1
InChIInChI=1S/C14H18O2/c15-12-6-2-5-9-14(16)11-10-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,6,10-12H2
InChIKeyVOPTWYJVIFJNMQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.76
Rot. Bonds5

About 8-phenyloct-4-yne-1,6-diol

8-phenyloct-4-yne-1,6-diol (PubChem CID 101480426) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 8-phenyloct-4-yne-1,6-diol.

Molecular Properties

Compound Name8-phenyloct-4-yne-1,6-diol
PubChem CID101480426
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name8-phenyloct-4-yne-1,6-diol
SMILESOCCCC#CC(O)CCc1ccccc1
InChIInChI=1S/C14H18O2/c15-12-6-2-5-9-14(16)11-10-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,6,10-12H2
InChIKeyVOPTWYJVIFJNMQ-UHFFFAOYSA-N
XLogP1.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-phenyloct-4-yne-1,6-diol?
The IUPAC name of 8-phenyloct-4-yne-1,6-diol (CID 101480426) is 8-phenyloct-4-yne-1,6-diol.
What is the SMILES notation for 8-phenyloct-4-yne-1,6-diol?
The canonical SMILES for 8-phenyloct-4-yne-1,6-diol is OCCCC#CC(O)CCc1ccccc1.
What is the InChIKey of 8-phenyloct-4-yne-1,6-diol?
The InChIKey is VOPTWYJVIFJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-12-6-2-5-9-14(16)11-10-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,6,10-12H2.
What are the key properties of 8-phenyloct-4-yne-1,6-diol?
8-phenyloct-4-yne-1,6-diol has a molecular weight of 218.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyloct-4-yne-1,6-diol is sourced from PubChem (CID 101480426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).