7-phenylhepta-4,6-diyne-1,2,3-triol

C13H12O3 — CID 18534060

IUPAC7-phenylhepta-4,6-diyne-1,2,3-triol
SMILESOCC(O)C(O)C#CC#Cc1ccccc1
InChIInChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2
InChIKeyDJTPAMNBANNQOP-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.24
Rot. Bonds2

About 7-phenylhepta-4,6-diyne-1,2,3-triol

7-phenylhepta-4,6-diyne-1,2,3-triol (PubChem CID 18534060) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 7-phenylhepta-4,6-diyne-1,2,3-triol.

Molecular Properties

Compound Name7-phenylhepta-4,6-diyne-1,2,3-triol
PubChem CID18534060
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name7-phenylhepta-4,6-diyne-1,2,3-triol
SMILESOCC(O)C(O)C#CC#Cc1ccccc1
InChIInChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2
InChIKeyDJTPAMNBANNQOP-UHFFFAOYSA-N
XLogP-0.24
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-phenylhepta-4,6-diyne-1,2,3-triol?
The IUPAC name of 7-phenylhepta-4,6-diyne-1,2,3-triol (CID 18534060) is 7-phenylhepta-4,6-diyne-1,2,3-triol.
What is the SMILES notation for 7-phenylhepta-4,6-diyne-1,2,3-triol?
The canonical SMILES for 7-phenylhepta-4,6-diyne-1,2,3-triol is OCC(O)C(O)C#CC#Cc1ccccc1.
What is the InChIKey of 7-phenylhepta-4,6-diyne-1,2,3-triol?
The InChIKey is DJTPAMNBANNQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2.
What are the key properties of 7-phenylhepta-4,6-diyne-1,2,3-triol?
7-phenylhepta-4,6-diyne-1,2,3-triol has a molecular weight of 216.24 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhepta-4,6-diyne-1,2,3-triol is sourced from PubChem (CID 18534060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).