ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene

C28H45FO — CID 144710109

IUPACethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene
SMILESC=CC(=C\C1=C(C)C(C)=CC(CC2(F)CCCCC2)C1)/C(=C(\C)OC)C(C)C.CC
InChIInChI=1S/C26H39FO.C2H6/c1-8-23(25(18(2)3)21(6)28-7)16-24-15-22(14-19(4)20(24)5)17-26(27)12-10-9-11-13-26;1-2/h8,14,16,18,22H,1,9-13,15,17H2,2-7H3;1-2H3/b23-16+,25-21+;
InChIKeyWXYLVCVBKGIART-DPFJVXDASA-N
MW416.67 g/mol
LogP9.05
Rot. Bonds7

About ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene

ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene (PubChem CID 144710109) has the molecular formula C28H45FO and a molecular weight of 416.67 g/mol. Its IUPAC name is ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene
PubChem CID144710109
Molecular FormulaC28H45FO
Molecular Weight416.67 g/mol
Exact Mass416.35
IUPAC Nameethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene
SMILESC=CC(=C\C1=C(C)C(C)=CC(CC2(F)CCCCC2)C1)/C(=C(\C)OC)C(C)C.CC
InChIInChI=1S/C26H39FO.C2H6/c1-8-23(25(18(2)3)21(6)28-7)16-24-15-22(14-19(4)20(24)5)17-26(27)12-10-9-11-13-26;1-2/h8,14,16,18,22H,1,9-13,15,17H2,2-7H3;1-2H3/b23-16+,25-21+;
InChIKeyWXYLVCVBKGIART-DPFJVXDASA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 59.05
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 ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene with MolForge

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Related Compounds

5-Fluoro-1-[4-(methoxymethylidene)cyclohexyl]cyclohexa-1,3-diene
CID 70866784
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
CID 88953247
2-[4-(3-Fluoropropyl)cyclohexyl]-5-(methoxymethyl)cyclohexa-1,3-diene
CID 132238165
1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
CID 134174257
1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane
CID 134375159
[(3E,5E)-3-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]cyclohexane
CID 134465870
5-[(3E,6Z,8E,9E)-9-ethyl-8-ethylidene-1-fluoro-10-methoxy-2,6-dimethylundeca-3,6,9-trien-4-yl]-1-methylcyclohexa-1,3-diene
CID 135295017
1-fluoro-1-[(3E,5E,7Z,9E)-4-[(2Z,5E)-6-methoxy-2-methyl-4-methylidene-5-prop-1-en-2-ylhepta-2,5-dienyl]-5,8-dimethylundeca-3,5,7,9-tetraenyl]cyclohexane
CID 135295130
5-(4-Ethenylcyclohexen-1-yl)-1,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 143612329
(1E,4Z)-5-[(Z)-1,2-difluoroethenyl]-1-ethoxy-6,9,10,13-tetramethyltetradeca-1,4-diene
CID 144455391
(2E,4Z)-2-ethoxy-9-ethyl-1-fluoro-5-(fluoromethyl)tetradeca-2,4-diene
CID 145144165
ethane;1-(5-methylhexan-2-yl)-4-[(3E,5E)-6-(trifluoromethoxy)hepta-1,3,5-trien-3-yl]cyclohexane
CID 145678675

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene (CID 144710109) is ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene is C=CC(=C\C1=C(C)C(C)=CC(CC2(F)CCCCC2)C1)/C(=C(\C)OC)C(C)C.CC.
What is the InChIKey of ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?
The InChIKey is WXYLVCVBKGIART-DPFJVXDASA-N. The full InChI is InChI=1S/C26H39FO.C2H6/c1-8-23(25(18(2)3)21(6)28-7)16-24-15-22(14-19(4)20(24)5)17-26(27)12-10-9-11-13-26;1-2/h8,14,16,18,22H,1,9-13,15,17H2,2-7H3;1-2H3/b23-16+,25-21+;.
What are the key properties of ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene?
ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene has a molecular weight of 416.67 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1E,3E)-2-ethenyl-4-methoxy-3-propan-2-ylpenta-1,3-dienyl]-5-[(1-fluorocyclohexyl)methyl]-2,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 144710109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).