6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne

C16H12O — CID 122384943

IUPAC6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne
SMILESCOc1ccc2c(c1)C#Cc1ccccc1C2
InChIInChI=1S/C16H12O/c1-17-16-9-8-14-10-13-5-3-2-4-12(13)6-7-15(14)11-16/h2-5,8-9,11H,10H2,1H3
InChIKeyCTTPDZCHLWKEHU-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.00
Rot. Bonds1

About 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne

6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne (PubChem CID 122384943) has the molecular formula C16H12O and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne.

Molecular Properties

Compound Name6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne
PubChem CID122384943
Molecular FormulaC16H12O
Molecular Weight220.27 g/mol
Exact Mass220.09
IUPAC Name6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne
SMILESCOc1ccc2c(c1)C#Cc1ccccc1C2
InChIInChI=1S/C16H12O/c1-17-16-9-8-14-10-13-5-3-2-4-12(13)6-7-15(14)11-16/h2-5,8-9,11H,10H2,1H3
InChIKeyCTTPDZCHLWKEHU-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne with MolForge

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Related Compounds

6-methoxytricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2,10-diyne
CID 154263401
2-methoxy-9H-thioxanthene 10-oxide
CID 640900
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
CID 102106088
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
CID 140802807
3-methoxy-5-methyl-9H-fluorene
CID 14977721
9-methoxy-12,12-dimethyl-5H-tetracene
CID 159569576
5-methoxy-2-methyl-1H-indene
CID 12616525
9-methoxy-11H-benzo[a]fluorene
CID 13401823
N,N-bis(4-methoxyphenyl)-9H-fluoren-3-amine
CID 161479064
9-ethyl-14-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-ol
CID 59941548
2-methoxy-6H-benzo[c]chromene
CID 10798586

Frequently Asked Questions

What is the IUPAC name of 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne?
The IUPAC name of 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne (CID 122384943) is 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne.
What is the SMILES notation for 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne?
The canonical SMILES for 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne is COc1ccc2c(c1)C#Cc1ccccc1C2.
What is the InChIKey of 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne?
The InChIKey is CTTPDZCHLWKEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O/c1-17-16-9-8-14-10-13-5-3-2-4-12(13)6-7-15(14)11-16/h2-5,8-9,11H,10H2,1H3.
What are the key properties of 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne?
6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne has a molecular weight of 220.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne is sourced from PubChem (CID 122384943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).