[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate

C21H32O4 — CID 15508717

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C21H32O4/c1-21(2,3)25-19(22)13-18(17-12-14-9-10-16(17)11-14)24-20(23)15-7-5-4-6-8-15/h9-10,14-18H,4-8,11-13H2,1-3H3
InChIKeyMCXGPPINESBSGT-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.42
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate (PubChem CID 15508717) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
PubChem CID15508717
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C21H32O4/c1-21(2,3)25-19(22)13-18(17-12-14-9-10-16(17)11-14)24-20(23)15-7-5-4-6-8-15/h9-10,14-18H,4-8,11-13H2,1-3H3
InChIKeyMCXGPPINESBSGT-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate (CID 15508717) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate is CC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The InChIKey is MCXGPPINESBSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-21(2,3)25-19(22)13-18(17-12-14-9-10-16(17)11-14)24-20(23)15-7-5-4-6-8-15/h9-10,14-18H,4-8,11-13H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate is sourced from PubChem (CID 15508717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).