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

C19H34O2 — CID 101391568

IUPAC5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCCOCC1C2C=CC(C2)C1COCCCCC
InChIInChI=1S/C19H34O2/c1-3-5-7-11-20-14-18-16-9-10-17(13-16)19(18)15-21-12-8-6-4-2/h9-10,16-19H,3-8,11-15H2,1-2H3
InChIKeyMJHQRMHHARWYFU-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.84
Rot. Bonds12

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

5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 101391568) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID101391568
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCCOCC1C2C=CC(C2)C1COCCCCC
InChIInChI=1S/C19H34O2/c1-3-5-7-11-20-14-18-16-9-10-17(13-16)19(18)15-21-12-8-6-4-2/h9-10,16-19H,3-8,11-15H2,1-2H3
InChIKeyMJHQRMHHARWYFU-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(pentoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 101391568) is 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCCCOCC1C2C=CC(C2)C1COCCCCC.
What is the InChIKey of 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is MJHQRMHHARWYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-5-7-11-20-14-18-16-9-10-17(13-16)19(18)15-21-12-8-6-4-2/h9-10,16-19H,3-8,11-15H2,1-2H3.
What are the key properties of 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene?
5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 294.48 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(pentoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 101391568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).