1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane

C23H38F2O3 — CID 143889565

IUPAC1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C23H38F2O3/c1-7-9-19-10-12-20(13-11-19)15-28-18(5)27-14-16(3)21(8-2)23(25)22(24)17(4)26-6/h7,9,16,18-20H,8,10-15H2,1-6H3/b9-7+,22-17-,23-21-
InChIKeyFQFKZCHIWIQCHZ-OUXPUCOISA-N
MW400.55 g/mol
LogP6.87
Rot. Bonds11

About 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane

1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane (PubChem CID 143889565) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
PubChem CID143889565
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C23H38F2O3/c1-7-9-19-10-12-20(13-11-19)15-28-18(5)27-14-16(3)21(8-2)23(25)22(24)17(4)26-6/h7,9,16,18-20H,8,10-15H2,1-6H3/b9-7+,22-17-,23-21-
InChIKeyFQFKZCHIWIQCHZ-OUXPUCOISA-N
XLogP6.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The IUPAC name of 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane (CID 143889565) is 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane.
What is the SMILES notation for 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The canonical SMILES for 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane is C/C=C/C1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1.
What is the InChIKey of 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The InChIKey is FQFKZCHIWIQCHZ-OUXPUCOISA-N. The full InChI is InChI=1S/C23H38F2O3/c1-7-9-19-10-12-20(13-11-19)15-28-18(5)27-14-16(3)21(8-2)23(25)22(24)17(4)26-6/h7,9,16,18-20H,8,10-15H2,1-6H3/b9-7+,22-17-,23-21-.
What are the key properties of 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane has a molecular weight of 400.55 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]-4-[(E)-prop-1-enyl]cyclohexane is sourced from PubChem (CID 143889565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).