hexa-1,5-diyne;phenol

C18H18O2 — CID 87989420

IUPAChexa-1,5-diyne;phenol
SMILESC#CCCC#C.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C6H6O.C6H6/c2*7-6-4-2-1-3-5-6;1-3-5-6-4-2/h2*1-5,7H;1-2H,5-6H2
InChIKeyMFBSQIINWWDNRZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.82
Rot. Bonds1

About hexa-1,5-diyne;phenol

hexa-1,5-diyne;phenol (PubChem CID 87989420) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is hexa-1,5-diyne;phenol.

Molecular Properties

Compound Namehexa-1,5-diyne;phenol
PubChem CID87989420
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namehexa-1,5-diyne;phenol
SMILESC#CCCC#C.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C6H6O.C6H6/c2*7-6-4-2-1-3-5-6;1-3-5-6-4-2/h2*1-5,7H;1-2H,5-6H2
InChIKeyMFBSQIINWWDNRZ-UHFFFAOYSA-N
XLogP3.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.82
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'}

Analyze hexa-1,5-diyne;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diyne;phenol?
The IUPAC name of hexa-1,5-diyne;phenol (CID 87989420) is hexa-1,5-diyne;phenol.
What is the SMILES notation for hexa-1,5-diyne;phenol?
The canonical SMILES for hexa-1,5-diyne;phenol is C#CCCC#C.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of hexa-1,5-diyne;phenol?
The InChIKey is MFBSQIINWWDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O.C6H6/c2*7-6-4-2-1-3-5-6;1-3-5-6-4-2/h2*1-5,7H;1-2H,5-6H2.
What are the key properties of hexa-1,5-diyne;phenol?
hexa-1,5-diyne;phenol has a molecular weight of 266.34 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diyne;phenol is sourced from PubChem (CID 87989420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).