ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H24O2 — CID 175863029

IUPACethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2
InChIInChI=1S/C15H24O2/c1-5-17-13(16)12-10-15(11(2)3)8-6-14(12,4)7-9-15/h6,8,11-12H,5,7,9-10H2,1-4H3
InChIKeyVEMMXSZORCRITI-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds3

About ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 175863029) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID175863029
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2
InChIInChI=1S/C15H24O2/c1-5-17-13(16)12-10-15(11(2)3)8-6-14(12,4)7-9-15/h6,8,11-12H,5,7,9-10H2,1-4H3
InChIKeyVEMMXSZORCRITI-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 175863029) is ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1CC2(C(C)C)C=CC1(C)CC2.
What is the InChIKey of ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VEMMXSZORCRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-17-13(16)12-10-15(11(2)3)8-6-14(12,4)7-9-15/h6,8,11-12H,5,7,9-10H2,1-4H3.
What are the key properties of ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 175863029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).