ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol

C20H41F3O4 — CID 142883218

IUPACethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol
SMILESC/C=C(\OCC)C(O)C(C)(F)F.CC.CC.CC/C=C(\OC)C(O)C(C)F
InChIInChI=1S/C8H14F2O2.C8H15FO2.2C2H6/c1-4-6(12-5-2)7(11)8(3,9)10;1-4-5-7(11-3)8(10)6(2)9;2*1-2/h4,7,11H,5H2,1-3H3;5-6,8,10H,4H2,1-3H3;2*1-2H3/b6-4-;7-5-;;
InChIKeyIRRFHBCEPWZAKW-IUHVZVEJSA-N
MW402.54 g/mol
LogP5.64
Rot. Bonds8

About ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol

ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol (PubChem CID 142883218) has the molecular formula C20H41F3O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol.

Molecular Properties

Compound Nameethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol
PubChem CID142883218
Molecular FormulaC20H41F3O4
Molecular Weight402.54 g/mol
Exact Mass402.30
IUPAC Nameethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol
SMILESC/C=C(\OCC)C(O)C(C)(F)F.CC.CC.CC/C=C(\OC)C(O)C(C)F
InChIInChI=1S/C8H14F2O2.C8H15FO2.2C2H6/c1-4-6(12-5-2)7(11)8(3,9)10;1-4-5-7(11-3)8(10)6(2)9;2*1-2/h4,7,11H,5H2,1-3H3;5-6,8,10H,4H2,1-3H3;2*1-2H3/b6-4-;7-5-;;
InChIKeyIRRFHBCEPWZAKW-IUHVZVEJSA-N
XLogP5.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol?
The IUPAC name of ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol (CID 142883218) is ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol.
What is the SMILES notation for ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol?
The canonical SMILES for ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol is C/C=C(\OCC)C(O)C(C)(F)F.CC.CC.CC/C=C(\OC)C(O)C(C)F.
What is the InChIKey of ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol?
The InChIKey is IRRFHBCEPWZAKW-IUHVZVEJSA-N. The full InChI is InChI=1S/C8H14F2O2.C8H15FO2.2C2H6/c1-4-6(12-5-2)7(11)8(3,9)10;1-4-5-7(11-3)8(10)6(2)9;2*1-2/h4,7,11H,5H2,1-3H3;5-6,8,10H,4H2,1-3H3;2*1-2H3/b6-4-;7-5-;;.
What are the key properties of ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol?
ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol has a molecular weight of 402.54 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-ethoxy-2,2-difluorohex-4-en-3-ol;(Z)-2-fluoro-4-methoxyhept-4-en-3-ol is sourced from PubChem (CID 142883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).