3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one

C16H29NO — CID 159627434

IUPAC3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one
SMILESC=C1CCC(C)(C)N1C(CC)C(=O)CCCCC
InChIInChI=1S/C16H29NO/c1-6-8-9-10-15(18)14(7-2)17-13(3)11-12-16(17,4)5/h14H,3,6-12H2,1-2,4-5H3
InChIKeyMORIUZKDOWMSAJ-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.30
Rot. Bonds7

About 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one

3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one (PubChem CID 159627434) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one
PubChem CID159627434
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one
SMILESC=C1CCC(C)(C)N1C(CC)C(=O)CCCCC
InChIInChI=1S/C16H29NO/c1-6-8-9-10-15(18)14(7-2)17-13(3)11-12-16(17,4)5/h14H,3,6-12H2,1-2,4-5H3
InChIKeyMORIUZKDOWMSAJ-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one?
The IUPAC name of 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one (CID 159627434) is 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one.
What is the SMILES notation for 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one?
The canonical SMILES for 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one is C=C1CCC(C)(C)N1C(CC)C(=O)CCCCC.
What is the InChIKey of 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one?
The InChIKey is MORIUZKDOWMSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-6-8-9-10-15(18)14(7-2)17-13(3)11-12-16(17,4)5/h14H,3,6-12H2,1-2,4-5H3.
What are the key properties of 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one?
3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one has a molecular weight of 251.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)nonan-4-one is sourced from PubChem (CID 159627434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).