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

C24H38F2O2 — CID 134467415

IUPAC1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H38F2O2/c1-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-28-18(4)24(26)23(25)17(3)27-6-2/h19-22H,3-16H2,1-2H3/b24-23-
InChIKeyDQNVWDIEGNXSTJ-VHXPQNKSSA-N
MW396.56 g/mol
LogP7.63
Rot. Bonds10

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

1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 134467415) has the molecular formula C24H38F2O2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
PubChem CID134467415
Molecular FormulaC24H38F2O2
Molecular Weight396.56 g/mol
Exact Mass396.28
IUPAC Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H38F2O2/c1-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-28-18(4)24(26)23(25)17(3)27-6-2/h19-22H,3-16H2,1-2H3/b24-23-
InChIKeyDQNVWDIEGNXSTJ-VHXPQNKSSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.63
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-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane (CID 134467415) is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane is C=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is DQNVWDIEGNXSTJ-VHXPQNKSSA-N. The full InChI is InChI=1S/C24H38F2O2/c1-5-7-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-28-18(4)24(26)23(25)17(3)27-6-2/h19-22H,3-16H2,1-2H3/b24-23-.
What are the key properties of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 396.56 g/mol, XLogP of 7.63, 10 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-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 134467415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).