(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one

C11H16N2O — CID 88992335

IUPAC(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one
SMILESC=C/C=C\C(=C/C)N1N[C@@H](C)CC1=O
InChIInChI=1S/C11H16N2O/c1-4-6-7-10(5-2)13-11(14)8-9(3)12-13/h4-7,9,12H,1,8H2,2-3H3/b7-6-,10-5+/t9-/m0/s1
InChIKeyKVVQPJIDUQDUOZ-GQMDQKOHSA-N
MW192.26 g/mol
LogP1.76
Rot. Bonds3

About (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one

(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one (PubChem CID 88992335) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one.

Molecular Properties

Compound Name(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one
PubChem CID88992335
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one
SMILESC=C/C=C\C(=C/C)N1N[C@@H](C)CC1=O
InChIInChI=1S/C11H16N2O/c1-4-6-7-10(5-2)13-11(14)8-9(3)12-13/h4-7,9,12H,1,8H2,2-3H3/b7-6-,10-5+/t9-/m0/s1
InChIKeyKVVQPJIDUQDUOZ-GQMDQKOHSA-N
XLogP1.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one?
The IUPAC name of (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one (CID 88992335) is (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one.
What is the SMILES notation for (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one?
The canonical SMILES for (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one is C=C/C=C\C(=C/C)N1N[C@@H](C)CC1=O.
What is the InChIKey of (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one?
The InChIKey is KVVQPJIDUQDUOZ-GQMDQKOHSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-6-7-10(5-2)13-11(14)8-9(3)12-13/h4-7,9,12H,1,8H2,2-3H3/b7-6-,10-5+/t9-/m0/s1.
What are the key properties of (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one?
(5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylpyrazolidin-3-one is sourced from PubChem (CID 88992335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).