3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene

C31H49F3O — CID 88953623

IUPAC3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene
SMILESC/C=C(C(\F)=C(\F)CC1CCC(COC2CCC(CCCC)C=C2F)CC1)/C1CCC(CC)CC1
InChIInChI=1S/C31H49F3O/c1-4-7-8-23-15-18-30(28(32)19-23)35-21-25-11-9-24(10-12-25)20-29(33)31(34)27(6-3)26-16-13-22(5-2)14-17-26/h6,19,22-26,30H,4-5,7-18,20-21H2,1-3H3/b27-6-,31-29-
InChIKeyXGYPFMIGCNLJLC-IOHLCVDESA-N
MW494.73 g/mol
LogP10.34
Rot. Bonds11

About 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene

3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene (PubChem CID 88953623) has the molecular formula C31H49F3O and a molecular weight of 494.73 g/mol. Its IUPAC name is 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene.

Molecular Properties

Compound Name3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene
PubChem CID88953623
Molecular FormulaC31H49F3O
Molecular Weight494.73 g/mol
Exact Mass494.37
IUPAC Name3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene
SMILESC/C=C(C(\F)=C(\F)CC1CCC(COC2CCC(CCCC)C=C2F)CC1)/C1CCC(CC)CC1
InChIInChI=1S/C31H49F3O/c1-4-7-8-23-15-18-30(28(32)19-23)35-21-25-11-9-24(10-12-25)20-29(33)31(34)27(6-3)26-16-13-22(5-2)14-17-26/h6,19,22-26,30H,4-5,7-18,20-21H2,1-3H3/b27-6-,31-29-
InChIKeyXGYPFMIGCNLJLC-IOHLCVDESA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene?
The IUPAC name of 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene (CID 88953623) is 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene.
What is the SMILES notation for 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene?
The canonical SMILES for 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene is C/C=C(C(\F)=C(\F)CC1CCC(COC2CCC(CCCC)C=C2F)CC1)/C1CCC(CC)CC1.
What is the InChIKey of 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene?
The InChIKey is XGYPFMIGCNLJLC-IOHLCVDESA-N. The full InChI is InChI=1S/C31H49F3O/c1-4-7-8-23-15-18-30(28(32)19-23)35-21-25-11-9-24(10-12-25)20-29(33)31(34)27(6-3)26-16-13-22(5-2)14-17-26/h6,19,22-26,30H,4-5,7-18,20-21H2,1-3H3/b27-6-,31-29-.
What are the key properties of 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene?
3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene has a molecular weight of 494.73 g/mol, XLogP of 10.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene is sourced from PubChem (CID 88953623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).