(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate

C30H34O2 — CID 172860146

IUPAC(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate
SMILESCC1(OC(=O)c2cccc3c(C4CC5CC4C4C6C=CC(C6)C54)cccc23)CCCCC1
InChIInChI=1S/C30H34O2/c1-30(13-3-2-4-14-30)32-29(31)24-10-6-7-21-22(24)8-5-9-23(21)25-16-20-17-26(25)28-19-12-11-18(15-19)27(20)28/h5-12,18-20,25-28H,2-4,13-17H2,1H3
InChIKeyZFVXZPYEXMNYSO-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.28
Rot. Bonds3

About (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate

(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate (PubChem CID 172860146) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate
PubChem CID172860146
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate
SMILESCC1(OC(=O)c2cccc3c(C4CC5CC4C4C6C=CC(C6)C54)cccc23)CCCCC1
InChIInChI=1S/C30H34O2/c1-30(13-3-2-4-14-30)32-29(31)24-10-6-7-21-22(24)8-5-9-23(21)25-16-20-17-26(25)28-19-12-11-18(15-19)27(20)28/h5-12,18-20,25-28H,2-4,13-17H2,1H3
InChIKeyZFVXZPYEXMNYSO-UHFFFAOYSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.28
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 (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate (CID 172860146) is (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate is CC1(OC(=O)c2cccc3c(C4CC5CC4C4C6C=CC(C6)C54)cccc23)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate?
The InChIKey is ZFVXZPYEXMNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-30(13-3-2-4-14-30)32-29(31)24-10-6-7-21-22(24)8-5-9-23(21)25-16-20-17-26(25)28-19-12-11-18(15-19)27(20)28/h5-12,18-20,25-28H,2-4,13-17H2,1H3.
What are the key properties of (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate?
(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate is sourced from PubChem (CID 172860146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).