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

C17H28O2 — CID 131862739

IUPACbutyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C)C=CC1(C(C)C)CC2
InChIInChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-16(4)7-9-17(14,10-8-16)13(2)3/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyDWRQOMNZRFCSNF-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds5

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

butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 131862739) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID131862739
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namebutyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C)C=CC1(C(C)C)CC2
InChIInChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-16(4)7-9-17(14,10-8-16)13(2)3/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyDWRQOMNZRFCSNF-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
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 butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 131862739) is butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is CCCCOC(=O)C1CC2(C)C=CC1(C(C)C)CC2.
What is the InChIKey of butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is DWRQOMNZRFCSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-6-11-19-15(18)14-12-16(4)7-9-17(14,10-8-16)13(2)3/h7,9,13-14H,5-6,8,10-12H2,1-4H3.
What are the key properties of butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-1-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 131862739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).