2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene

C10H14F3NO2 — CID 89375114

IUPAC2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene
SMILESC=CCC(CC(=C)OCC)(N=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-4-6-9(14-15,10(11,12)13)7-8(3)16-5-2/h4H,1,3,5-7H2,2H3
InChIKeyVKJMWYPSYQMATL-UHFFFAOYSA-N
MW237.22 g/mol
LogP3.57
Rot. Bonds7

About 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene

2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene (PubChem CID 89375114) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene.

Molecular Properties

Compound Name2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene
PubChem CID89375114
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene
SMILESC=CCC(CC(=C)OCC)(N=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-4-6-9(14-15,10(11,12)13)7-8(3)16-5-2/h4H,1,3,5-7H2,2H3
InChIKeyVKJMWYPSYQMATL-UHFFFAOYSA-N
XLogP3.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene 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

2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 89119634
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2S,3S)-2-fluoro-3-hydroxy-2-prop-2-enylhexanoate
CID 11367959
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl 2,2-difluoro-3-prop-2-enoxypropanoate
CID 165466610
ethyl 2-fluoro-2-phosphanylbut-3-enoate
CID 126490595
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene?
The IUPAC name of 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene (CID 89375114) is 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene.
What is the SMILES notation for 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene?
The canonical SMILES for 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene is C=CCC(CC(=C)OCC)(N=O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene?
The InChIKey is VKJMWYPSYQMATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-4-6-9(14-15,10(11,12)13)7-8(3)16-5-2/h4H,1,3,5-7H2,2H3.
What are the key properties of 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene?
2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene has a molecular weight of 237.22 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene is sourced from PubChem (CID 89375114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).