dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate

C28H36O4 — CID 44725366

IUPACdimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
SMILESCOC(=O)c1cc2ccc1CCCCCCc1ccc(c(C(=O)OC)c1)CCCCCC2
InChIInChI=1S/C28H36O4/c1-31-27(29)25-19-21-11-7-4-6-10-14-24-18-16-22(20-26(24)28(30)32-2)12-8-3-5-9-13-23(25)17-15-21/h15-20H,3-14H2,1-2H3
InChIKeyBGXGAGXVORVNSU-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.26
Rot. Bonds2

About dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate

dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate (PubChem CID 44725366) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate.

Molecular Properties

Compound Namedimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
PubChem CID44725366
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Namedimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
SMILESCOC(=O)c1cc2ccc1CCCCCCc1ccc(c(C(=O)OC)c1)CCCCCC2
InChIInChI=1S/C28H36O4/c1-31-27(29)25-19-21-11-7-4-6-10-14-24-18-16-22(20-26(24)28(30)32-2)12-8-3-5-9-13-23(25)17-15-21/h15-20H,3-14H2,1-2H3
InChIKeyBGXGAGXVORVNSU-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate with MolForge

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Related Compounds

methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
methyl tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 4200703
dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
CID 633563
methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 101083824
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
CID 54181784
methyl 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-3-carboxylate
CID 101416291
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 2-(tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carbonylamino)acetate
CID 169198288
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate
CID 139628561

Frequently Asked Questions

What is the IUPAC name of dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate?
The IUPAC name of dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate (CID 44725366) is dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate.
What is the SMILES notation for dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate?
The canonical SMILES for dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate is COC(=O)c1cc2ccc1CCCCCCc1ccc(c(C(=O)OC)c1)CCCCCC2.
What is the InChIKey of dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate?
The InChIKey is BGXGAGXVORVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-31-27(29)25-19-21-11-7-4-6-10-14-24-18-16-22(20-26(24)28(30)32-2)12-8-3-5-9-13-23(25)17-15-21/h15-20H,3-14H2,1-2H3.
What are the key properties of dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate?
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate has a molecular weight of 436.59 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate is sourced from PubChem (CID 44725366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).