4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene

C27H35F3O — CID 143772892

IUPAC4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC(F)=C(C(C)CCC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C27H35F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-19(5)23-14-15-24(25(28)16-23)20(6)11-10-17(2)3/h12-13,16-17,20H,4-5,7-11,14-15H2,1-3,6H3/b13-12-,27-26-
InChIKeyGYZCSQXZELVIOS-IMFBAXMXSA-N
MW432.57 g/mol
LogP8.93
Rot. Bonds12

About 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene

4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene (PubChem CID 143772892) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene
PubChem CID143772892
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC(F)=C(C(C)CCC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C27H35F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-19(5)23-14-15-24(25(28)16-23)20(6)11-10-17(2)3/h12-13,16-17,20H,4-5,7-11,14-15H2,1-3,6H3/b13-12-,27-26-
InChIKeyGYZCSQXZELVIOS-IMFBAXMXSA-N
XLogP8.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene (CID 143772892) is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=CC(F)=C(C(C)CCC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC.
What is the InChIKey of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene?
The InChIKey is GYZCSQXZELVIOS-IMFBAXMXSA-N. The full InChI is InChI=1S/C27H35F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-19(5)23-14-15-24(25(28)16-23)20(6)11-10-17(2)3/h12-13,16-17,20H,4-5,7-11,14-15H2,1-3,6H3/b13-12-,27-26-.
What are the key properties of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene?
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene has a molecular weight of 432.57 g/mol, XLogP of 8.93, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-1-(5-methylhexan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 143772892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).