3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol

C18H18O2 — CID 71387659

IUPAC3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol
SMILESC#CC(C)=CC=CC(O)C#CC(O)C=CC=C(C)C#C
InChIInChI=1S/C18H18O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12,17-20H,3-4H3
InChIKeyIJGMMMBPTDGERV-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.98
Rot. Bonds4

About 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol

3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol (PubChem CID 71387659) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol.

Molecular Properties

Compound Name3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol
PubChem CID71387659
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol
SMILESC#CC(C)=CC=CC(O)C#CC(O)C=CC=C(C)C#C
InChIInChI=1S/C18H18O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12,17-20H,3-4H3
InChIKeyIJGMMMBPTDGERV-UHFFFAOYSA-N
XLogP1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol?
The IUPAC name of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol (CID 71387659) is 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol.
What is the SMILES notation for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol?
The canonical SMILES for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol is C#CC(C)=CC=CC(O)C#CC(O)C=CC=C(C)C#C.
What is the InChIKey of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol?
The InChIKey is IJGMMMBPTDGERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-5-15(3)9-7-11-17(19)13-14-18(20)12-8-10-16(4)6-2/h1-2,7-12,17-20H,3-4H3.
What are the key properties of 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol?
3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol has a molecular weight of 266.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dimethylhexadeca-3,5,11,13-tetraen-1,8,15-triyne-7,10-diol is sourced from PubChem (CID 71387659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).