1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one

C14H21NO — CID 11276029

IUPAC1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1C(CC=C)CCC
InChIInChI=1S/C14H21NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3-4,12-13H,1,5,7-11H2,2H3
InChIKeyWTLPSAJBWWTRPC-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.75
Rot. Bonds6

About 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one

1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one (PubChem CID 11276029) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one
PubChem CID11276029
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1C(CC=C)CCC
InChIInChI=1S/C14H21NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3-4,12-13H,1,5,7-11H2,2H3
InChIKeyWTLPSAJBWWTRPC-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
CID 10609800
(5S)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 10725992
(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one
CID 10750240
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one
CID 14784821
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
CID 14784829
1-Pyrrolidin-1-ylhept-6-en-1-one
CID 86114369
5-Ethenyl-1-hex-5-enylpyrrolidin-2-one
CID 121012339
5-Ethenyl-1-pent-4-enylpyrrolidin-2-one
CID 121220896
(5R)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 134872444
methyl 3-[(2R)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
CID 134918869
Mrrckcdhorrvom-uhfffaoysa-
CID 11401066
5-Buta-1,3-dien-2-yl-1-pent-4-enylpyrrolidin-2-one
CID 12104443

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one (CID 11276029) is 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one is C#CCC1CCC(=O)N1C(CC=C)CCC.
What is the InChIKey of 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one?
The InChIKey is WTLPSAJBWWTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-7-12(8-5-2)15-13(9-6-3)10-11-14(15)16/h3-4,12-13H,1,5,7-11H2,2H3.
What are the key properties of 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one?
1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 11276029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).