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

C22H36F2O3 — CID 143889521

IUPAC1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
SMILESC=CC1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C22H36F2O3/c1-7-18-9-11-19(12-10-18)14-27-17(5)26-13-15(3)20(8-2)22(24)21(23)16(4)25-6/h7,15,17-19H,1,8-14H2,2-6H3/b21-16-,22-20-
InChIKeyMABZBAPPMZSDNO-QVZWGHLRSA-N
MW386.52 g/mol
LogP6.48
Rot. Bonds11

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

1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane (PubChem CID 143889521) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
PubChem CID143889521
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
SMILESC=CC1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1
InChIInChI=1S/C22H36F2O3/c1-7-18-9-11-19(12-10-18)14-27-17(5)26-13-15(3)20(8-2)22(24)21(23)16(4)25-6/h7,15,17-19H,1,8-14H2,2-6H3/b21-16-,22-20-
InChIKeyMABZBAPPMZSDNO-QVZWGHLRSA-N
XLogP6.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.48
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-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane (CID 143889521) is 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane is C=CC1CCC(COC(C)OCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC1.
What is the InChIKey of 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?
The InChIKey is MABZBAPPMZSDNO-QVZWGHLRSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-7-18-9-11-19(12-10-18)14-27-17(5)26-13-15(3)20(8-2)22(24)21(23)16(4)25-6/h7,15,17-19H,1,8-14H2,2-6H3/b21-16-,22-20-.
What are the key properties of 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane?
1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane has a molecular weight of 386.52 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane is sourced from PubChem (CID 143889521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).