1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one

C14H25NO — CID 14784829

IUPAC1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C14H25NO/c1-4-5-6-7-8-9-14(16)15-12(2)10-11-13(15)3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyPVPNDWYBYSWVDI-CHWSQXEVSA-N
MW223.36 g/mol
LogP3.52
Rot. Bonds6

About 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one

1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one (PubChem CID 14784829) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
PubChem CID14784829
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C14H25NO/c1-4-5-6-7-8-9-14(16)15-12(2)10-11-13(15)3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyPVPNDWYBYSWVDI-CHWSQXEVSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.52
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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Related Compounds

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1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
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CID 164568303
CID 164568303
2-bromo-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one?
The IUPAC name of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one (CID 14784829) is 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one.
What is the SMILES notation for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one?
The canonical SMILES for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one is C=CCCCCCC(=O)N1[C@H](C)CC[C@H]1C.
What is the InChIKey of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one?
The InChIKey is PVPNDWYBYSWVDI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-5-6-7-8-9-14(16)15-12(2)10-11-13(15)3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one?
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one has a molecular weight of 223.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one is sourced from PubChem (CID 14784829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).