1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane

C16H24F2O2 — CID 143286437

IUPAC1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1
InChIInChI=1S/C16H24F2O2/c1-5-19-12(3)15(17)16(18)13(4)20-10-14-8-6-11(2)7-9-14/h11,14H,3-10H2,1-2H3/b16-15-
InChIKeyRAKNCUQNJBNVMN-NXVVXOECSA-N
MW286.36 g/mol
LogP5.04
Rot. Bonds7

About 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane

1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 143286437) has the molecular formula C16H24F2O2 and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
PubChem CID143286437
Molecular FormulaC16H24F2O2
Molecular Weight286.36 g/mol
Exact Mass286.17
IUPAC Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1
InChIInChI=1S/C16H24F2O2/c1-5-19-12(3)15(17)16(18)13(4)20-10-14-8-6-11(2)7-9-14/h11,14H,3-10H2,1-2H3/b16-15-
InChIKeyRAKNCUQNJBNVMN-NXVVXOECSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
CID 143291818
1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane
CID 145027741
(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene
CID 145009677
1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
CID 130278851
1-[[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethylcyclohexane
CID 143291802
(3Z)-5-(cyclohexylmethoxy)-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727548
1-[[(2Z,4E)-2-ethoxy-3,4-difluorohexa-2,4-dienoxy]methyl]-4-methylcyclohexane
CID 144714635
2-methyl-5-[[(3Z,7Z)-3,4,7,8-tetrafluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]oxymethyl]oxane
CID 145301366
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
CID 143908847
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
CID 154678997

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane (CID 143286437) is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane is C=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1.
What is the InChIKey of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is RAKNCUQNJBNVMN-NXVVXOECSA-N. The full InChI is InChI=1S/C16H24F2O2/c1-5-19-12(3)15(17)16(18)13(4)20-10-14-8-6-11(2)7-9-14/h11,14H,3-10H2,1-2H3/b16-15-.
What are the key properties of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane?
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 286.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 143286437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).