(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one

C14H23NO — CID 123280788

IUPAC(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one
SMILESCC=CC=CC/C=C/CC(=O)CNC(C)C
InChIInChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)12-15-13(2)3/h4-7,9-10,13,15H,8,11-12H2,1-3H3/b5-4?,7-6?,10-9+
InChIKeyPSSQUAVYSPTFPJ-KGTZBYHASA-N
MW221.34 g/mol
LogP3.02
Rot. Bonds8

About (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one

(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one (PubChem CID 123280788) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one.

Molecular Properties

Compound Name(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one
PubChem CID123280788
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one
SMILESCC=CC=CC/C=C/CC(=O)CNC(C)C
InChIInChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)12-15-13(2)3/h4-7,9-10,13,15H,8,11-12H2,1-3H3/b5-4?,7-6?,10-9+
InChIKeyPSSQUAVYSPTFPJ-KGTZBYHASA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3E,7Z,9E)-1-(propan-2-ylamino)undeca-3,7,9-trien-2-one
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N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide
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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one?
The IUPAC name of (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one (CID 123280788) is (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one.
What is the SMILES notation for (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one?
The canonical SMILES for (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one is CC=CC=CC/C=C/CC(=O)CNC(C)C.
What is the InChIKey of (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one?
The InChIKey is PSSQUAVYSPTFPJ-KGTZBYHASA-N. The full InChI is InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)12-15-13(2)3/h4-7,9-10,13,15H,8,11-12H2,1-3H3/b5-4?,7-6?,10-9+.
What are the key properties of (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one?
(4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(propan-2-ylamino)undeca-4,7,9-trien-2-one is sourced from PubChem (CID 123280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).