3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene

C15H26F2O — CID 123906972

IUPAC3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene
SMILESCC=CC(=CC)C(F)(F)COCCCCCCC
InChIInChI=1S/C15H26F2O/c1-4-7-8-9-10-12-18-13-15(16,17)14(6-3)11-5-2/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyYHZOHUXMHSKHOC-UHFFFAOYSA-N
MW260.37 g/mol
LogP5.13
Rot. Bonds10

About 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene

3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene (PubChem CID 123906972) has the molecular formula C15H26F2O and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene.

Molecular Properties

Compound Name3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene
PubChem CID123906972
Molecular FormulaC15H26F2O
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene
SMILESCC=CC(=CC)C(F)(F)COCCCCCCC
InChIInChI=1S/C15H26F2O/c1-4-7-8-9-10-12-18-13-15(16,17)14(6-3)11-5-2/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyYHZOHUXMHSKHOC-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-(5-methoxypentyl)-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 68177574
1-Fluoro-4-(5-methoxypentyl)cyclohexa-1,3-diene
CID 68177755
(5S)-5-fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
CID 89318719
5-Fluoro-2-(4-methoxybutyl)cyclohexa-1,3-diene
CID 89703627
(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene
CID 122696450
4-Ethenyl-5-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene
CID 129180606
(E)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oct-2-ene
CID 138741990
1-[(3Z,7Z)-13-ethoxy-11,12-difluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,13-tetraen-2-yl]-2-fluoro-4-methylcyclohexa-1,3-diene
CID 144028440
1-Ethoxy-5,6-difluoro-4-(4-fluorohexa-1,5-dien-2-yl)cyclohexa-1,3-diene
CID 144042408
(3E)-3-(1,1-difluoro-2-heptoxyethyl)hexa-1,3,5-triene
CID 145556795
(Z)-4-(2-fluoro-2-methoxyethyl)oct-3-ene
CID 146181508
1-(2-Ethoxyethyl)-4-fluorocyclohexa-1,3-diene
CID 156226784

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene?
The IUPAC name of 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene (CID 123906972) is 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene.
What is the SMILES notation for 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene?
The canonical SMILES for 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene is CC=CC(=CC)C(F)(F)COCCCCCCC.
What is the InChIKey of 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene?
The InChIKey is YHZOHUXMHSKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O/c1-4-7-8-9-10-12-18-13-15(16,17)14(6-3)11-5-2/h5-6,11H,4,7-10,12-13H2,1-3H3.
What are the key properties of 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene?
3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene has a molecular weight of 260.37 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-heptoxyethyl)hexa-2,4-diene is sourced from PubChem (CID 123906972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).