6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene

C21H32O2 — CID 139896270

IUPAC6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCC=COCC1(COC=CC)C2C=CC(C2)C1C1CCCCC1
InChIInChI=1S/C21H32O2/c1-3-12-22-15-21(16-23-13-4-2)19-11-10-18(14-19)20(21)17-8-6-5-7-9-17/h3-4,10-13,17-20H,5-9,14-16H2,1-2H3
InChIKeyXGKZVAJSWJMZJM-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.48
Rot. Bonds7

About 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene

6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 139896270) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID139896270
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCC=COCC1(COC=CC)C2C=CC(C2)C1C1CCCCC1
InChIInChI=1S/C21H32O2/c1-3-12-22-15-21(16-23-13-4-2)19-11-10-18(14-19)20(21)17-8-6-5-7-9-17/h3-4,10-13,17-20H,5-9,14-16H2,1-2H3
InChIKeyXGKZVAJSWJMZJM-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 139896270) is 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene is CC=COCC1(COC=CC)C2C=CC(C2)C1C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is XGKZVAJSWJMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-12-22-15-21(16-23-13-4-2)19-11-10-18(14-19)20(21)17-8-6-5-7-9-17/h3-4,10-13,17-20H,5-9,14-16H2,1-2H3.
What are the key properties of 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 316.48 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5,5-bis(prop-1-enoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 139896270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).