3-octylidenepyrrolidine

C12H23N — CID 79879694

IUPAC3-octylidenepyrrolidine
SMILESCCCCCCCC=C1CCNC1
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h8,13H,2-7,9-11H2,1H3
InChIKeyGACYKEQCXBSISV-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.27
Rot. Bonds6

About 3-octylidenepyrrolidine

3-octylidenepyrrolidine (PubChem CID 79879694) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-octylidenepyrrolidine.

Molecular Properties

Compound Name3-octylidenepyrrolidine
PubChem CID79879694
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-octylidenepyrrolidine
SMILESCCCCCCCC=C1CCNC1
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h8,13H,2-7,9-11H2,1H3
InChIKeyGACYKEQCXBSISV-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
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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Related Compounds

(3E)-3-dodecylidenepyrrolidine
CID 134081400
4-hexylidenepiperidine;hydrochloride
CID 18963728
(4Z)-4-nonylideneazepane
CID 103983668
(4Z)-4-octylideneazepane
CID 103983605
heptadecylidenecyclopropane
CID 19760704
dodecylidenecyclobutane
CID 176570971
decylidenecyclobutane
CID 15365573
hexylidenecyclobutane
CID 86127710
4-butylidenepiperidine
CID 14966659
3-(2-ethylhexylidene)pyrrolidine
CID 115824737
3-propylidenepiperidine
CID 66869836
pentylidenecyclopentadecane
CID 151655236

Frequently Asked Questions

What is the IUPAC name of 3-octylidenepyrrolidine?
The IUPAC name of 3-octylidenepyrrolidine (CID 79879694) is 3-octylidenepyrrolidine.
What is the SMILES notation for 3-octylidenepyrrolidine?
The canonical SMILES for 3-octylidenepyrrolidine is CCCCCCCC=C1CCNC1.
What is the InChIKey of 3-octylidenepyrrolidine?
The InChIKey is GACYKEQCXBSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h8,13H,2-7,9-11H2,1H3.
What are the key properties of 3-octylidenepyrrolidine?
3-octylidenepyrrolidine has a molecular weight of 181.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylidenepyrrolidine is sourced from PubChem (CID 79879694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).