(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene

C11H16F2O — CID 142382018

IUPAC(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C(C)C)C(F)(F)OCC
InChIInChI=1S/C11H16F2O/c1-5-7-10(8-9(3)4)11(12,13)14-6-2/h5,7-8H,1,6H2,2-4H3/b10-7+
InChIKeyXCWHMCBXUUVTBA-JXMROGBWSA-N
MW202.24 g/mol
LogP3.69
Rot. Bonds5

About (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene

(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene (PubChem CID 142382018) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene
PubChem CID142382018
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C(C)C)C(F)(F)OCC
InChIInChI=1S/C11H16F2O/c1-5-7-10(8-9(3)4)11(12,13)14-6-2/h5,7-8H,1,6H2,2-4H3/b10-7+
InChIKeyXCWHMCBXUUVTBA-JXMROGBWSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,1-difluorobutoxy)-4-methylpent-2-ene
CID 20662318
5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
5-(2,2-Difluorocyclopropyl)oxy-2-(ethoxymethyl)cyclohexa-1,3-diene
CID 70837187
(3Z,5Z)-2-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]hepta-1,3,5-triene
CID 88214480
Lithium 1-ethoxy-3-(trifluoromethyl)benzene-2-ide
CID 88361979
6-Fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986443
2-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986472
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
4,4,5,5,5-Pentafluoro-3-methyl-1-propoxypent-2-ene
CID 91172878
1-Ethoxy-4,4,5,5,5-pentafluoro-3-methylpent-2-ene
CID 91449879
5-Fluoro-2-(methoxymethyl)cyclohexa-1,3-diene
CID 117790550

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene (CID 142382018) is (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene is C=C/C=C(\C=C(C)C)C(F)(F)OCC.
What is the InChIKey of (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene?
The InChIKey is XCWHMCBXUUVTBA-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16F2O/c1-5-7-10(8-9(3)4)11(12,13)14-6-2/h5,7-8H,1,6H2,2-4H3/b10-7+.
What are the key properties of (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene?
(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene has a molecular weight of 202.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 142382018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).