5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene

C21H38O4 — CID 22336782

IUPAC5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCCC
InChIInChI=1S/C21H38O4/c1-5-7-11-22-16(3)24-14-20-18-9-10-19(13-18)21(20)15-25-17(4)23-12-8-6-2/h9-10,16-21H,5-8,11-15H2,1-4H3
InChIKeyMINKRXQLZRHJBB-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.78
Rot. Bonds14

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

5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 22336782) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID22336782
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCCC
InChIInChI=1S/C21H38O4/c1-5-7-11-22-16(3)24-14-20-18-9-10-19(13-18)21(20)15-25-17(4)23-12-8-6-2/h9-10,16-21H,5-8,11-15H2,1-4H3
InChIKeyMINKRXQLZRHJBB-UHFFFAOYSA-N
XLogP4.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 22336782) is 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCCC.
What is the InChIKey of 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is MINKRXQLZRHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-11-22-16(3)24-14-20-18-9-10-19(13-18)21(20)15-25-17(4)23-12-8-6-2/h9-10,16-21H,5-8,11-15H2,1-4H3.
What are the key properties of 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 354.53 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).