1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one

C13H23NO — CID 106982312

IUPAC1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H23NO/c1-4-5-6-7-12(15)13(11(2)3)8-9-14-10-13/h4,11,14H,1,5-10H2,2-3H3
InChIKeyYYPBQLHKNUCHHW-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.55
Rot. Bonds6

About 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one

1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one (PubChem CID 106982312) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one
PubChem CID106982312
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H23NO/c1-4-5-6-7-12(15)13(11(2)3)8-9-14-10-13/h4,11,14H,1,5-10H2,2-3H3
InChIKeyYYPBQLHKNUCHHW-UHFFFAOYSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[3-(Trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
CID 107010873
4-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 114477942
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]hex-5-en-1-one
CID 116572887
3-Methylidene-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 116572982
1-(Pyrrolidin-3-yl)pent-4-en-1-one
CID 68234182
1-(Pyrrolidin-3-yl)pent-4-en-2-one
CID 116583305
cyclobutyl-[(3R)-3-methyl-3-prop-2-enylpyrrolidin-2-yl]methanone
CID 139497897
2-amino-1-[(3S,4S)-2,2-dimethyl-4-prop-2-enylpyrrolidin-3-yl]ethanone
CID 141270619
1-[(3R)-pyrrolidin-3-yl]hex-5-en-1-one
CID 141320383
1-[(3S)-pyrrolidin-3-yl]pent-4-en-2-one
CID 146425669
3-Cyclopropyl-1-(3-methylpyrrolidin-3-yl)hex-5-en-2-one
CID 153378292
7-Prop-2-enyl-2-azaspiro[4.4]nonan-8-one
CID 153378438

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one (CID 106982312) is 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one is C=CCCCC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one?
The InChIKey is YYPBQLHKNUCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-5-6-7-12(15)13(11(2)3)8-9-14-10-13/h4,11,14H,1,5-10H2,2-3H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one?
1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-3-yl)hex-5-en-1-one is sourced from PubChem (CID 106982312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).