(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol

C22H45F3O4 — CID 142810074

IUPAC(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol
SMILESC/C=C(\OC(C)C)C(O)C(C)(F)F.CC.CC.CC/C=C(\OCC)C(O)C(C)F
InChIInChI=1S/C9H16F2O2.C9H17FO2.2C2H6/c1-5-7(13-6(2)3)8(12)9(4,10)11;1-4-6-8(12-5-2)9(11)7(3)10;2*1-2/h5-6,8,12H,1-4H3;6-7,9,11H,4-5H2,1-3H3;2*1-2H3/b7-5-;8-6-;;
InChIKeyKLCAVKHCWHAMAX-GTNVEKRXSA-N
MW430.59 g/mol
LogP6.42
Rot. Bonds9

About (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol

(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol (PubChem CID 142810074) has the molecular formula C22H45F3O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol.

Molecular Properties

Compound Name(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol
PubChem CID142810074
Molecular FormulaC22H45F3O4
Molecular Weight430.59 g/mol
Exact Mass430.33
IUPAC Name(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol
SMILESC/C=C(\OC(C)C)C(O)C(C)(F)F.CC.CC.CC/C=C(\OCC)C(O)C(C)F
InChIInChI=1S/C9H16F2O2.C9H17FO2.2C2H6/c1-5-7(13-6(2)3)8(12)9(4,10)11;1-4-6-8(12-5-2)9(11)7(3)10;2*1-2/h5-6,8,12H,1-4H3;6-7,9,11H,4-5H2,1-3H3;2*1-2H3/b7-5-;8-6-;;
InChIKeyKLCAVKHCWHAMAX-GTNVEKRXSA-N
XLogP6.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.42
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 (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol?
The IUPAC name of (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol (CID 142810074) is (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol.
What is the SMILES notation for (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol?
The canonical SMILES for (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol is C/C=C(\OC(C)C)C(O)C(C)(F)F.CC.CC.CC/C=C(\OCC)C(O)C(C)F.
What is the InChIKey of (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol?
The InChIKey is KLCAVKHCWHAMAX-GTNVEKRXSA-N. The full InChI is InChI=1S/C9H16F2O2.C9H17FO2.2C2H6/c1-5-7(13-6(2)3)8(12)9(4,10)11;1-4-6-8(12-5-2)9(11)7(3)10;2*1-2/h5-6,8,12H,1-4H3;6-7,9,11H,4-5H2,1-3H3;2*1-2H3/b7-5-;8-6-;;.
What are the key properties of (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol?
(Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol has a molecular weight of 430.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-4-propan-2-yloxyhex-4-en-3-ol;ethane;(Z)-4-ethoxy-2-fluorohept-4-en-3-ol is sourced from PubChem (CID 142810074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).