(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one

C18H31NO — CID 10923868

IUPAC(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one
SMILESCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3/b11-10+,15-12+
InChIKeyNYLFQLXBQJZGOR-GCHFJXRNSA-N
MW277.45 g/mol
LogP4.86
Rot. Bonds10

About (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one

(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one (PubChem CID 10923868) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one
PubChem CID10923868
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one
SMILESCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3/b11-10+,15-12+
InChIKeyNYLFQLXBQJZGOR-GCHFJXRNSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-yltetradeca-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one (CID 10923868) is (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one is CCCCCCCCC/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one?
The InChIKey is NYLFQLXBQJZGOR-GCHFJXRNSA-N. The full InChI is InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-9,13-14,16-17H2,1H3/b11-10+,15-12+.
What are the key properties of (2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one?
(2E,4E)-1-pyrrolidin-1-yltetradeca-2,4-dien-1-one has a molecular weight of 277.45 g/mol, XLogP of 4.86, 10 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-yltetradeca-2,4-dien-1-one is sourced from PubChem (CID 10923868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).