1-phenyloct-3-yne-1,8-diol

C14H18O2 — CID 102281074

IUPAC1-phenyloct-3-yne-1,8-diol
SMILESOCCCCC#CCC(O)c1ccccc1
InChIInChI=1S/C14H18O2/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-6,9-10,14-16H,1,3,8,11-12H2
InChIKeyFUPYJAUPUJNRPK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.28
Rot. Bonds5

About 1-phenyloct-3-yne-1,8-diol

1-phenyloct-3-yne-1,8-diol (PubChem CID 102281074) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-phenyloct-3-yne-1,8-diol.

Molecular Properties

Compound Name1-phenyloct-3-yne-1,8-diol
PubChem CID102281074
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-phenyloct-3-yne-1,8-diol
SMILESOCCCCC#CCC(O)c1ccccc1
InChIInChI=1S/C14H18O2/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-6,9-10,14-16H,1,3,8,11-12H2
InChIKeyFUPYJAUPUJNRPK-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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 1-phenyloct-3-yne-1,8-diol?
The IUPAC name of 1-phenyloct-3-yne-1,8-diol (CID 102281074) is 1-phenyloct-3-yne-1,8-diol.
What is the SMILES notation for 1-phenyloct-3-yne-1,8-diol?
The canonical SMILES for 1-phenyloct-3-yne-1,8-diol is OCCCCC#CCC(O)c1ccccc1.
What is the InChIKey of 1-phenyloct-3-yne-1,8-diol?
The InChIKey is FUPYJAUPUJNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-6,9-10,14-16H,1,3,8,11-12H2.
What are the key properties of 1-phenyloct-3-yne-1,8-diol?
1-phenyloct-3-yne-1,8-diol has a molecular weight of 218.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyloct-3-yne-1,8-diol is sourced from PubChem (CID 102281074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).