ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate

C16H24O2 — CID 134970647

IUPACethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCCCCC12C3C=CC(C3)C1C2C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-5-6-9-16-12-8-7-11(10-12)13(16)14(16)15(17)18-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyFCMUALFPAJQCNZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds6

About ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate

ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (PubChem CID 134970647) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
PubChem CID134970647
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCCCCC12C3C=CC(C3)C1C2C(=O)OCC
InChIInChI=1S/C16H24O2/c1-3-5-6-9-16-12-8-7-11(10-12)13(16)14(16)15(17)18-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyFCMUALFPAJQCNZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The IUPAC name of ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (CID 134970647) is ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is CCCCCC12C3C=CC(C3)C1C2C(=O)OCC.
What is the InChIKey of ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The InChIKey is FCMUALFPAJQCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-5-6-9-16-12-8-7-11(10-12)13(16)14(16)15(17)18-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-pentyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is sourced from PubChem (CID 134970647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).