1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one

C10H17NO — CID 116569923

IUPAC1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(C)CCNC1
InChIInChI=1S/C10H17NO/c1-3-4-5-9(12)10(2)6-7-11-8-10/h3,11H,1,4-8H2,2H3
InChIKeyDDMGWKDKXHFSAP-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds4

About 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one

1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one (PubChem CID 116569923) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
PubChem CID116569923
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(C)CCNC1
InChIInChI=1S/C10H17NO/c1-3-4-5-9(12)10(2)6-7-11-8-10/h3,11H,1,4-8H2,2H3
InChIKeyDDMGWKDKXHFSAP-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
CID 106982177
1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one
CID 116570102
3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one
CID 116570154
N-ethyl-3-methyl-N-prop-2-enylpyrrolidine-3-carboxamide
CID 81489802
1-(3-ethylpyrrolidin-3-yl)hex-5-en-1-one
CID 116570351
4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
CID 114477930
1-(1-hydroxycycloheptyl)pent-4-en-1-one
CID 103450362
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
2,2-dimethyl-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570035
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515
4,4,4-trifluoro-1-(3-methylpiperidin-3-yl)butan-1-one
CID 116569546
1-(3-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116570036

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one (CID 116569923) is 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one is C=CCCC(=O)C1(C)CCNC1.
What is the InChIKey of 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one?
The InChIKey is DDMGWKDKXHFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-4-5-9(12)10(2)6-7-11-8-10/h3,11H,1,4-8H2,2H3.
What are the key properties of 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one?
1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one is sourced from PubChem (CID 116569923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).