1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane

C23H36F2O — CID 143286455

IUPAC1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)CCC1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C23H36F2O/c1-3-26-23(17-25)15-10-20(16-24)7-6-19-8-13-22(14-9-19)21-11-4-18(2)5-12-21/h10,15-19,21-22H,3-9,11-14H2,1-2H3/b15-10-,20-16+,23-17-
InChIKeyLMYJIMDENNDPRC-GDRMGBSSSA-N
MW366.54 g/mol
LogP7.66
Rot. Bonds8

About 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane

1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 143286455) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID143286455
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCOC(/C=C\C(=C\F)CCC1CCC(C2CCC(C)CC2)CC1)=C\F
InChIInChI=1S/C23H36F2O/c1-3-26-23(17-25)15-10-20(16-24)7-6-19-8-13-22(14-9-19)21-11-4-18(2)5-12-21/h10,15-19,21-22H,3-9,11-14H2,1-2H3/b15-10-,20-16+,23-17-
InChIKeyLMYJIMDENNDPRC-GDRMGBSSSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 57.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane (CID 143286455) is 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane is CCOC(/C=C\C(=C\F)CCC1CCC(C2CCC(C)CC2)CC1)=C\F.
What is the InChIKey of 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is LMYJIMDENNDPRC-GDRMGBSSSA-N. The full InChI is InChI=1S/C23H36F2O/c1-3-26-23(17-25)15-10-20(16-24)7-6-19-8-13-22(14-9-19)21-11-4-18(2)5-12-21/h10,15-19,21-22H,3-9,11-14H2,1-2H3/b15-10-,20-16+,23-17-.
What are the key properties of 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 366.54 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,4Z,6Z)-6-ethoxy-7-fluoro-3-(fluoromethylidene)hepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143286455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).