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

C22H43F3O4 — CID 142883227

IUPACethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol
SMILESC=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC.CC/C(C)=C(\OC)C(O)C(C)F
InChIInChI=1S/C9H14F2O2.C9H17FO2.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5-6(2)9(12-4)8(11)7(3)10;2*1-2/h4-5,8,12H,2,6H2,1,3H3;7-8,11H,5H2,1-4H3;2*1-2H3/b7-4-;9-6-;;
InChIKeyAOPZYFSMJAVCIO-SFJLPCEPSA-N
MW428.58 g/mol
LogP6.20
Rot. Bonds9

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

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol (PubChem CID 142883227) has the molecular formula C22H43F3O4 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol
PubChem CID142883227
Molecular FormulaC22H43F3O4
Molecular Weight428.58 g/mol
Exact Mass428.31
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol
SMILESC=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC.CC/C(C)=C(\OC)C(O)C(C)F
InChIInChI=1S/C9H14F2O2.C9H17FO2.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5-6(2)9(12-4)8(11)7(3)10;2*1-2/h4-5,8,12H,2,6H2,1,3H3;7-8,11H,5H2,1-4H3;2*1-2H3/b7-4-;9-6-;;
InChIKeyAOPZYFSMJAVCIO-SFJLPCEPSA-N
XLogP6.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.20
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'}

Analyze ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol (CID 142883227) is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol is C=CC(F)(F)C(O)/C(=C/C)OCC.CC.CC.CC/C(C)=C(\OC)C(O)C(C)F.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol?
The InChIKey is AOPZYFSMJAVCIO-SFJLPCEPSA-N. The full InChI is InChI=1S/C9H14F2O2.C9H17FO2.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5-6(2)9(12-4)8(11)7(3)10;2*1-2/h4-5,8,12H,2,6H2,1,3H3;7-8,11H,5H2,1-4H3;2*1-2H3/b7-4-;9-6-;;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol?
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol has a molecular weight of 428.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-ol;(Z)-2-fluoro-4-methoxy-5-methylhept-4-en-3-ol is sourced from PubChem (CID 142883227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).