2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol

C10H15F3O2 — CID 89119634

IUPAC2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC(=C)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-9(14,10(11,12)13)7-8(3)15-5-2/h4,14H,1,3,5-7H2,2H3
InChIKeyRSTOZSQXGZJBJW-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.80
Rot. Bonds6

About 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol

2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol (PubChem CID 89119634) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol
PubChem CID89119634
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC(=C)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-9(14,10(11,12)13)7-8(3)15-5-2/h4,14H,1,3,5-7H2,2H3
InChIKeyRSTOZSQXGZJBJW-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-nitroso-4-(trifluoromethyl)hepta-1,6-diene
CID 89375114
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2S,3S)-2-fluoro-3-hydroxy-2-prop-2-enylhexanoate
CID 11367959
1-ethoxy-2-methylpent-4-en-2-ol
CID 71384768
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The IUPAC name of 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol (CID 89119634) is 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol is C=CCC(O)(CC(=C)OCC)C(F)(F)F.
What is the InChIKey of 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The InChIKey is RSTOZSQXGZJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-6-9(14,10(11,12)13)7-8(3)15-5-2/h4,14H,1,3,5-7H2,2H3.
What are the key properties of 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol has a molecular weight of 224.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(trifluoromethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 89119634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).