2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

C27H34O2 — CID 172794333

IUPAC2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCC(C)(OC(=O)c1cccc(C2CC3CC2C2C4C=CC(C4)C32)c1)C1CCCC1
InChIInChI=1S/C27H34O2/c1-27(2,21-8-3-4-9-21)29-26(28)19-7-5-6-16(12-19)22-14-20-15-23(22)25-18-11-10-17(13-18)24(20)25/h5-7,10-12,17-18,20-25H,3-4,8-9,13-15H2,1-2H3
InChIKeyPZNNEGQWACSVJR-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.37
Rot. Bonds4

About 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate

2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (PubChem CID 172794333) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
PubChem CID172794333
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
SMILESCC(C)(OC(=O)c1cccc(C2CC3CC2C2C4C=CC(C4)C32)c1)C1CCCC1
InChIInChI=1S/C27H34O2/c1-27(2,21-8-3-4-9-21)29-26(28)19-7-5-6-16(12-19)22-14-20-15-23(22)25-18-11-10-17(13-18)24(20)25/h5-7,10-12,17-18,20-25H,3-4,8-9,13-15H2,1-2H3
InChIKeyPZNNEGQWACSVJR-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The IUPAC name of 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate (CID 172794333) is 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is CC(C)(OC(=O)c1cccc(C2CC3CC2C2C4C=CC(C4)C32)c1)C1CCCC1.
What is the InChIKey of 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
The InChIKey is PZNNEGQWACSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-27(2,21-8-3-4-9-21)29-26(28)19-7-5-6-16(12-19)22-14-20-15-23(22)25-18-11-10-17(13-18)24(20)25/h5-7,10-12,17-18,20-25H,3-4,8-9,13-15H2,1-2H3.
What are the key properties of 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate?
2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate has a molecular weight of 390.57 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylpropan-2-yl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate is sourced from PubChem (CID 172794333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).