1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane

C22H34F2O2 — CID 135161125

IUPAC1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCO/C=C/C=C(OCC1CCC(C2CCC(C)CC2)CC1)\C(F)=C\F
InChIInChI=1S/C22H34F2O2/c1-3-25-14-4-5-22(21(24)15-23)26-16-18-8-12-20(13-9-18)19-10-6-17(2)7-11-19/h4-5,14-15,17-20H,3,6-13,16H2,1-2H3/b14-4+,21-15-,22-5+
InChIKeyDMFZFFZUIGXQAA-MHBKOMRHSA-N
MW368.51 g/mol
LogP6.85
Rot. Bonds8

About 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane

1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 135161125) has the molecular formula C22H34F2O2 and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID135161125
Molecular FormulaC22H34F2O2
Molecular Weight368.51 g/mol
Exact Mass368.25
IUPAC Name1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCCO/C=C/C=C(OCC1CCC(C2CCC(C)CC2)CC1)\C(F)=C\F
InChIInChI=1S/C22H34F2O2/c1-3-25-14-4-5-22(21(24)15-23)26-16-18-8-12-20(13-9-18)19-10-6-17(2)7-11-19/h4-5,14-15,17-20H,3,6-13,16H2,1-2H3/b14-4+,21-15-,22-5+
InChIKeyDMFZFFZUIGXQAA-MHBKOMRHSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (CID 135161125) is 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is CCO/C=C/C=C(OCC1CCC(C2CCC(C)CC2)CC1)\C(F)=C\F.
What is the InChIKey of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is DMFZFFZUIGXQAA-MHBKOMRHSA-N. The full InChI is InChI=1S/C22H34F2O2/c1-3-25-14-4-5-22(21(24)15-23)26-16-18-8-12-20(13-9-18)19-10-6-17(2)7-11-19/h4-5,14-15,17-20H,3,6-13,16H2,1-2H3/b14-4+,21-15-,22-5+.
What are the key properties of 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 368.51 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1Z,3E,5E)-6-ethoxy-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 135161125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).