acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol

C21H37F3O4 — CID 143080360

IUPACacetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol
SMILESC#C.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.COC(=C(C)C)C(O)C(C)F
InChIInChI=1S/C9H14F2O2.C8H15FO2.C2H6.C2H2/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)8(11-4)7(10)6(3)9;2*1-2/h4-5,8,12H,2,6H2,1,3H3;6-7,10H,1-4H3;1-2H3;1-2H/b7-4-;;;
InChIKeyFDPMNDHVWRAPSA-LSQFMHCWSA-N
MW410.52 g/mol
LogP5.03
Rot. Bonds8

About acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol

acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol (PubChem CID 143080360) has the molecular formula C21H37F3O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol.

Molecular Properties

Compound Nameacetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol
PubChem CID143080360
Molecular FormulaC21H37F3O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Nameacetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol
SMILESC#C.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.COC(=C(C)C)C(O)C(C)F
InChIInChI=1S/C9H14F2O2.C8H15FO2.C2H6.C2H2/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)8(11-4)7(10)6(3)9;2*1-2/h4-5,8,12H,2,6H2,1,3H3;6-7,10H,1-4H3;1-2H3;1-2H/b7-4-;;;
InChIKeyFDPMNDHVWRAPSA-LSQFMHCWSA-N
XLogP5.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol?
The IUPAC name of acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol (CID 143080360) is acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol.
What is the SMILES notation for acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol?
The canonical SMILES for acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol is C#C.C=CC(F)(F)C(O)/C(=C/C)OCC.CC.COC(=C(C)C)C(O)C(C)F.
What is the InChIKey of acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol?
The InChIKey is FDPMNDHVWRAPSA-LSQFMHCWSA-N. The full InChI is InChI=1S/C9H14F2O2.C8H15FO2.C2H6.C2H2/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)8(11-4)7(10)6(3)9;2*1-2/h4-5,8,12H,2,6H2,1,3H3;6-7,10H,1-4H3;1-2H3;1-2H/b7-4-;;;.
What are the key properties of acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol?
acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol has a molecular weight of 410.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;2-fluoro-4-methoxy-5-methylhex-4-en-3-ol is sourced from PubChem (CID 143080360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).