3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione

C15H25NO2 — CID 123162894

IUPAC3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione
SMILESC=CC=C(C)CCCC(CC(N)C(C)=O)C(C)=O
InChIInChI=1S/C15H25NO2/c1-5-7-11(2)8-6-9-14(12(3)17)10-15(16)13(4)18/h5,7,14-15H,1,6,8-10,16H2,2-4H3
InChIKeyKDRZXFVZCMLAAS-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.80
Rot. Bonds9

About 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione

3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione (PubChem CID 123162894) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione.

Molecular Properties

Compound Name3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione
PubChem CID123162894
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione
SMILESC=CC=C(C)CCCC(CC(N)C(C)=O)C(C)=O
InChIInChI=1S/C15H25NO2/c1-5-7-11(2)8-6-9-14(12(3)17)10-15(16)13(4)18/h5,7,14-15H,1,6,8-10,16H2,2-4H3
InChIKeyKDRZXFVZCMLAAS-UHFFFAOYSA-N
XLogP2.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione?
The IUPAC name of 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione (CID 123162894) is 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione.
What is the SMILES notation for 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione?
The canonical SMILES for 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione is C=CC=C(C)CCCC(CC(N)C(C)=O)C(C)=O.
What is the InChIKey of 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione?
The InChIKey is KDRZXFVZCMLAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-7-11(2)8-6-9-14(12(3)17)10-15(16)13(4)18/h5,7,14-15H,1,6,8-10,16H2,2-4H3.
What are the key properties of 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione?
3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione has a molecular weight of 251.37 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-methylhepta-4,6-dienyl)heptane-2,6-dione is sourced from PubChem (CID 123162894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).