(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one

C15H28N2O — CID 6377814

IUPAC(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one
SMILESCCCCN/C(C)=C/C(=O)/C=C(\C)NCCCC
InChIInChI=1S/C15H28N2O/c1-5-7-9-16-13(3)11-15(18)12-14(4)17-10-8-6-2/h11-12,16-17H,5-10H2,1-4H3/b13-11+,14-12+
InChIKeyZQYCPLZINMEUGK-PHEQNACWSA-N
MW252.40 g/mol
LogP3.14
Rot. Bonds10

About (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one

(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one (PubChem CID 6377814) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one
PubChem CID6377814
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one
SMILESCCCCN/C(C)=C/C(=O)/C=C(\C)NCCCC
InChIInChI=1S/C15H28N2O/c1-5-7-9-16-13(3)11-15(18)12-14(4)17-10-8-6-2/h11-12,16-17H,5-10H2,1-4H3/b13-11+,14-12+
InChIKeyZQYCPLZINMEUGK-PHEQNACWSA-N
XLogP3.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one (CID 6377814) is (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one is CCCCN/C(C)=C/C(=O)/C=C(\C)NCCCC.
What is the InChIKey of (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one?
The InChIKey is ZQYCPLZINMEUGK-PHEQNACWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-5-7-9-16-13(3)11-15(18)12-14(4)17-10-8-6-2/h11-12,16-17H,5-10H2,1-4H3/b13-11+,14-12+.
What are the key properties of (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one?
(2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one has a molecular weight of 252.40 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,6-bis(butylamino)hepta-2,5-dien-4-one is sourced from PubChem (CID 6377814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).