2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane

C25H38F2O3 — CID 143889740

IUPAC2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane
SMILESCCCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C25H38F2O3/c1-5-7-8-9-19-10-13-22(29-16-19)17-30-21-14-11-20(12-15-21)23(6-2)25(27)24(26)18(3)28-4/h11,14,19,22H,5-10,12-13,15-17H2,1-4H3/b24-18-,25-23-
InChIKeyKJSVIFFKFISCDC-UJNDXEQZSA-N
MW424.57 g/mol
LogP7.46
Rot. Bonds11

About 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane

2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane (PubChem CID 143889740) has the molecular formula C25H38F2O3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane
PubChem CID143889740
Molecular FormulaC25H38F2O3
Molecular Weight424.57 g/mol
Exact Mass424.28
IUPAC Name2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane
SMILESCCCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C25H38F2O3/c1-5-7-8-9-19-10-13-22(29-16-19)17-30-21-14-11-20(12-15-21)23(6-2)25(27)24(26)18(3)28-4/h11,14,19,22H,5-10,12-13,15-17H2,1-4H3/b24-18-,25-23-
InChIKeyKJSVIFFKFISCDC-UJNDXEQZSA-N
XLogP7.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane with MolForge

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Related Compounds

2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane
CID 143889328
2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
CID 143889482
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
CID 143889327
2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
CID 143889555
5-but-3-enyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane;propane
CID 143889546
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane?
The IUPAC name of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane (CID 143889740) is 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane.
What is the SMILES notation for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane?
The canonical SMILES for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane is CCCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1.
What is the InChIKey of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane?
The InChIKey is KJSVIFFKFISCDC-UJNDXEQZSA-N. The full InChI is InChI=1S/C25H38F2O3/c1-5-7-8-9-19-10-13-22(29-16-19)17-30-21-14-11-20(12-15-21)23(6-2)25(27)24(26)18(3)28-4/h11,14,19,22H,5-10,12-13,15-17H2,1-4H3/b24-18-,25-23-.
What are the key properties of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane?
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane has a molecular weight of 424.57 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane is sourced from PubChem (CID 143889740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).