[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate

C20H30O2 — CID 122533403

IUPAC[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCC12CCCC2
InChIInChI=1S/C20H30O2/c1-14(2)18(21)22-20(17-13-15-6-7-16(17)12-15)11-5-10-19(20)8-3-4-9-19/h15-17H,1,3-13H2,2H3
InChIKeyJQYURNNUGPDBBE-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.03
Rot. Bonds3

About [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate

[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate (PubChem CID 122533403) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
PubChem CID122533403
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCC12CCCC2
InChIInChI=1S/C20H30O2/c1-14(2)18(21)22-20(17-13-15-6-7-16(17)12-15)11-5-10-19(20)8-3-4-9-19/h15-17H,1,3-13H2,2H3
InChIKeyJQYURNNUGPDBBE-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate (CID 122533403) is [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2C3)CCCC12CCCC2.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate?
The InChIKey is JQYURNNUGPDBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)18(21)22-20(17-13-15-6-7-16(17)12-15)11-5-10-19(20)8-3-4-9-19/h15-17H,1,3-13H2,2H3.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate?
[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 122533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).