methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

C17H16O2 — CID 83985069

IUPACmethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESCOC(=O)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16O2/c1-19-17(18)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3
InChIKeyKZJDFAPSXCXPSF-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.09
Rot. Bonds1

About methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (PubChem CID 83985069) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.

Molecular Properties

Compound Namemethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
PubChem CID83985069
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Namemethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESCOC(=O)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16O2/c1-19-17(18)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3
InChIKeyKZJDFAPSXCXPSF-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate with MolForge

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Related Compounds

methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
CID 124708708
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
1-(2-oxo-3,4-dihydro-1H-naphthalene-1-carbonyl)-3,4-dihydro-1H-naphthalen-2-one
CID 175094651
propan-2-yl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985311
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
2,3-dihydro-1H-indene-1-carboxylic acid;methanol;methoxymethane;methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 158912693

Frequently Asked Questions

What is the IUPAC name of methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The IUPAC name of methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (CID 83985069) is methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.
What is the SMILES notation for methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The canonical SMILES for methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is COC(=O)C1c2ccccc2CCc2ccccc21.
What is the InChIKey of methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The InChIKey is KZJDFAPSXCXPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-19-17(18)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is sourced from PubChem (CID 83985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).