1-octa-2,7-dienylpyrrolidine

C12H21N — CID 3509565

IUPAC1-octa-2,7-dienylpyrrolidine
SMILESC=CCCCC=CCN1CCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h2,6-7H,1,3-5,8-12H2
InChIKeyBHPAJQFGKLIYBS-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.99
Rot. Bonds6

About 1-octa-2,7-dienylpyrrolidine

1-octa-2,7-dienylpyrrolidine (PubChem CID 3509565) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-octa-2,7-dienylpyrrolidine.

Molecular Properties

Compound Name1-octa-2,7-dienylpyrrolidine
PubChem CID3509565
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-octa-2,7-dienylpyrrolidine
SMILESC=CCCCC=CCN1CCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h2,6-7H,1,3-5,8-12H2
InChIKeyBHPAJQFGKLIYBS-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-octa-2,7-dienylpyrrolidine?
The IUPAC name of 1-octa-2,7-dienylpyrrolidine (CID 3509565) is 1-octa-2,7-dienylpyrrolidine.
What is the SMILES notation for 1-octa-2,7-dienylpyrrolidine?
The canonical SMILES for 1-octa-2,7-dienylpyrrolidine is C=CCCCC=CCN1CCCC1.
What is the InChIKey of 1-octa-2,7-dienylpyrrolidine?
The InChIKey is BHPAJQFGKLIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h2,6-7H,1,3-5,8-12H2.
What are the key properties of 1-octa-2,7-dienylpyrrolidine?
1-octa-2,7-dienylpyrrolidine has a molecular weight of 179.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octa-2,7-dienylpyrrolidine is sourced from PubChem (CID 3509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).