[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate

C22H34O2 — CID 122533429

IUPAC[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCC2(CCCCC2)CC1
InChIInChI=1S/C22H34O2/c1-16(2)20(23)24-22(19-15-17-6-7-18(19)14-17)12-10-21(11-13-22)8-4-3-5-9-21/h17-19H,1,3-15H2,2H3
InChIKeyOCPRRVHXJHHEAW-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.81
Rot. Bonds3

About [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate

[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate (PubChem CID 122533429) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate
PubChem CID122533429
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCC2(CCCCC2)CC1
InChIInChI=1S/C22H34O2/c1-16(2)20(23)24-22(19-15-17-6-7-18(19)14-17)12-10-21(11-13-22)8-4-3-5-9-21/h17-19H,1,3-15H2,2H3
InChIKeyOCPRRVHXJHHEAW-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.81
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 [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate (CID 122533429) is [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2C3)CCC2(CCCCC2)CC1.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate?
The InChIKey is OCPRRVHXJHHEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)20(23)24-22(19-15-17-6-7-18(19)14-17)12-10-21(11-13-22)8-4-3-5-9-21/h17-19H,1,3-15H2,2H3.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate?
[3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate has a molecular weight of 330.51 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanyl)spiro[5.5]undecan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 122533429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).