5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione

C13H22N2O4 — CID 88599703

IUPAC5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione
SMILESC=CC(=O)CC(CC(=O)C=C)(OCCN)OCCN
InChIInChI=1S/C13H22N2O4/c1-3-11(16)9-13(18-7-5-14,19-8-6-15)10-12(17)4-2/h3-4H,1-2,5-10,14-15H2
InChIKeyDXYKCGUJOIIUAG-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.08
Rot. Bonds12

About 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione

5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione (PubChem CID 88599703) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione.

Molecular Properties

Compound Name5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione
PubChem CID88599703
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione
SMILESC=CC(=O)CC(CC(=O)C=C)(OCCN)OCCN
InChIInChI=1S/C13H22N2O4/c1-3-11(16)9-13(18-7-5-14,19-8-6-15)10-12(17)4-2/h3-4H,1-2,5-10,14-15H2
InChIKeyDXYKCGUJOIIUAG-UHFFFAOYSA-N
XLogP-0.08
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,2-diamine;bis(prop-2-enamide)
CID 23336954
5,5,5-trifluoropent-1-en-3-one
CID 12622108
5,5,5-trimethoxypent-1-en-3-one
CID 150427628
5-amino-5-hydroxyhex-1-en-3-one
CID 87129964
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 172914434
8-(dimethylamino)-5,5-dimethoxyoct-1-en-3-one
CID 151304994
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine;hydroiodide
CID 175248115
5,5-dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
CID 154937715

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione?
The IUPAC name of 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione (CID 88599703) is 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione.
What is the SMILES notation for 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione?
The canonical SMILES for 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione is C=CC(=O)CC(CC(=O)C=C)(OCCN)OCCN.
What is the InChIKey of 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione?
The InChIKey is DXYKCGUJOIIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-11(16)9-13(18-7-5-14,19-8-6-15)10-12(17)4-2/h3-4H,1-2,5-10,14-15H2.
What are the key properties of 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione?
5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione has a molecular weight of 270.33 g/mol, XLogP of -0.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2-aminoethoxy)nona-1,8-diene-3,7-dione is sourced from PubChem (CID 88599703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).