(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one

C12H17NO — CID 134988556

IUPAC(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C12H17NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h2,4-6,9H,1,3,7-8,10-11H2/b5-4+,9-6+
InChIKeyRSAXXHUTQBCXCF-HSKKLARCSA-N
MW191.27 g/mol
LogP2.30
Rot. Bonds4

About (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one

(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one (PubChem CID 134988556) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one
PubChem CID134988556
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C12H17NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h2,4-6,9H,1,3,7-8,10-11H2/b5-4+,9-6+
InChIKeyRSAXXHUTQBCXCF-HSKKLARCSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one?
The IUPAC name of (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one (CID 134988556) is (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one.
What is the SMILES notation for (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one?
The canonical SMILES for (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one is C=CC/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one?
The InChIKey is RSAXXHUTQBCXCF-HSKKLARCSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h2,4-6,9H,1,3,7-8,10-11H2/b5-4+,9-6+.
What are the key properties of (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one?
(2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-pyrrolidin-1-ylocta-2,4,7-trien-1-one is sourced from PubChem (CID 134988556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).