spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate

C17H26O2 — CID 91748585

IUPACspiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CCCCC12CC1C=CC2C1
InChIInChI=1S/C17H26O2/c1-12(2)9-16(18)19-15-5-3-4-8-17(15)11-13-6-7-14(17)10-13/h6-7,12-15H,3-5,8-11H2,1-2H3
InChIKeyLOWYXDMTFRLVBY-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds3

About spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate

spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate (PubChem CID 91748585) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate.

Molecular Properties

Compound Namespiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate
PubChem CID91748585
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namespiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CCCCC12CC1C=CC2C1
InChIInChI=1S/C17H26O2/c1-12(2)9-16(18)19-15-5-3-4-8-17(15)11-13-6-7-14(17)10-13/h6-7,12-15H,3-5,8-11H2,1-2H3
InChIKeyLOWYXDMTFRLVBY-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate?
The IUPAC name of spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate (CID 91748585) is spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate.
What is the SMILES notation for spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate?
The canonical SMILES for spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate is CC(C)CC(=O)OC1CCCCC12CC1C=CC2C1.
What is the InChIKey of spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate?
The InChIKey is LOWYXDMTFRLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)9-16(18)19-15-5-3-4-8-17(15)11-13-6-7-14(17)10-13/h6-7,12-15H,3-5,8-11H2,1-2H3.
What are the key properties of spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate?
spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[bicyclo[2.2.1]hept-2-ene-5,2'-cyclohexane]-1'-yl 3-methylbutanoate is sourced from PubChem (CID 91748585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).