1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane

C17H24F2O2 — CID 143286439

IUPAC1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=CCOC(=C)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1
InChIInChI=1S/C17H24F2O2/c1-5-10-20-13(3)16(18)17(19)14(4)21-11-15-8-6-12(2)7-9-15/h5,12,15H,1,3-4,6-11H2,2H3/b17-16-
InChIKeyVSZRGALFQSBGQO-MSUUIHNZSA-N
MW298.37 g/mol
LogP5.21
Rot. Bonds8

About 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane

1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 143286439) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
PubChem CID143286439
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=CCOC(=C)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1
InChIInChI=1S/C17H24F2O2/c1-5-10-20-13(3)16(18)17(19)14(4)21-11-15-8-6-12(2)7-9-15/h5,12,15H,1,3-4,6-11H2,2H3/b17-16-
InChIKeyVSZRGALFQSBGQO-MSUUIHNZSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z,5Z)-5-[(4-cyclohexylcyclohexyl)methoxy]-1,6-difluorohexa-1,3,5-trien-2-ol
CID 126626706
1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 126727545
1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 126727546
1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 126727553
(3Z)-5-[(4-ethenylcyclohexyl)methoxy]-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727582
1-cyclohexyl-4-[[(2E,4Z)-4,5-difluorohexa-2,4-dien-3-yl]oxymethyl]cyclohexane
CID 134447489
2,3-Difluoro-1-methoxy-4-[(4-methylcyclohexyl)methoxy]cyclohepta-1,3,5-triene
CID 134448309
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
CID 134467415
1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 135161125
1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-(4-methylcyclohexyl)cyclohexane
CID 135161171
1-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 135161186
1-[[(3Z,5Z)-6-ethoxy-4,5-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-methylcyclohexane
CID 135161219

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane (CID 143286439) is 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane is C=CCOC(=C)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1.
What is the InChIKey of 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is VSZRGALFQSBGQO-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-5-10-20-13(3)16(18)17(19)14(4)21-11-15-8-6-12(2)7-9-15/h5,12,15H,1,3-4,6-11H2,2H3/b17-16-.
What are the key properties of 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 298.37 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3,4-difluoro-5-prop-2-enoxyhexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 143286439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).