4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one

C16H28N2O2 — CID 3734901

IUPAC4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCCCCNC(C)=CC(C)=O
InChIInChI=1S/C16H28N2O2/c1-13(11-15(3)19)17-9-7-5-6-8-10-18-14(2)12-16(4)20/h11-12,17-18H,5-10H2,1-4H3
InChIKeyCMKCYVKGKXNJAA-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.71
Rot. Bonds11

About 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one

4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one (PubChem CID 3734901) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one
PubChem CID3734901
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCCCCNC(C)=CC(C)=O
InChIInChI=1S/C16H28N2O2/c1-13(11-15(3)19)17-9-7-5-6-8-10-18-14(2)12-16(4)20/h11-12,17-18H,5-10H2,1-4H3
InChIKeyCMKCYVKGKXNJAA-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one?
The IUPAC name of 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one (CID 3734901) is 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one.
What is the SMILES notation for 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one?
The canonical SMILES for 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one is CC(=O)C=C(C)NCCCCCCNC(C)=CC(C)=O.
What is the InChIKey of 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one?
The InChIKey is CMKCYVKGKXNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(11-15(3)19)17-9-7-5-6-8-10-18-14(2)12-16(4)20/h11-12,17-18H,5-10H2,1-4H3.
What are the key properties of 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one?
4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one has a molecular weight of 280.41 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-oxopent-2-en-2-ylamino)hexylamino]pent-3-en-2-one is sourced from PubChem (CID 3734901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).