(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H36O2 — CID 172730813

IUPAC(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCC2CCCCC21
InChIInChI=1S/C25H36O2/c1-2-25(11-5-7-15-6-3-4-8-21(15)25)27-24(26)20-14-18-13-19(20)23-17-10-9-16(12-17)22(18)23/h9-10,15-23H,2-8,11-14H2,1H3
InChIKeyHTPIHNCXLZPBOO-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.76
Rot. Bonds3

About (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172730813) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172730813
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCC2CCCCC21
InChIInChI=1S/C25H36O2/c1-2-25(11-5-7-15-6-3-4-8-21(15)25)27-24(26)20-14-18-13-19(20)23-17-10-9-16(12-17)22(18)23/h9-10,15-23H,2-8,11-14H2,1H3
InChIKeyHTPIHNCXLZPBOO-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172730813) is (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCC2CCCCC21.
What is the InChIKey of (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is HTPIHNCXLZPBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-2-25(11-5-7-15-6-3-4-8-21(15)25)27-24(26)20-14-18-13-19(20)23-17-10-9-16(12-17)22(18)23/h9-10,15-23H,2-8,11-14H2,1H3.
What are the key properties of (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172730813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).