(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol

C15H14O2 — CID 134976457

IUPAC(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol
SMILESCOC1=C2CC(C)(C#C/C=C\C#CC2O)C=C1
InChIInChI=1S/C15H14O2/c1-15-9-6-4-3-5-7-13(16)12(11-15)14(17-2)8-10-15/h3-4,8,10,13,16H,11H2,1-2H3/b4-3-
InChIKeyAAPJIQJEIIUDBH-ARJAWSKDSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol

(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol (PubChem CID 134976457) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol.

Molecular Properties

Compound Name(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol
PubChem CID134976457
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol
SMILESCOC1=C2CC(C)(C#C/C=C\C#CC2O)C=C1
InChIInChI=1S/C15H14O2/c1-15-9-6-4-3-5-7-13(16)12(11-15)14(17-2)8-10-15/h3-4,8,10,13,16H,11H2,1-2H3/b4-3-
InChIKeyAAPJIQJEIIUDBH-ARJAWSKDSA-N
XLogP1.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)ethanol
CID 121223424
2-Tert-butyl-4-methoxycyclohexa-2,4-dien-1-ol
CID 141868900

Frequently Asked Questions

What is the IUPAC name of (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol?
The IUPAC name of (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol (CID 134976457) is (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol.
What is the SMILES notation for (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol?
The canonical SMILES for (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol is COC1=C2CC(C)(C#C/C=C\C#CC2O)C=C1.
What is the InChIKey of (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol?
The InChIKey is AAPJIQJEIIUDBH-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H14O2/c1-15-9-6-4-3-5-7-13(16)12(11-15)14(17-2)8-10-15/h3-4,8,10,13,16H,11H2,1-2H3/b4-3-.
What are the key properties of (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol?
(5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol has a molecular weight of 226.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-12-methoxy-9-methylbicyclo[7.3.1]trideca-1(12),5,10-trien-3,7-diyn-2-ol is sourced from PubChem (CID 134976457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).