1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane

C25H40F4O — CID 144809460

IUPAC1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane
SMILESC=C(CCC)C(F)(F)C(F)(F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H40F4O/c1-5-7-18(3)24(26,27)25(28,29)19(4)30-17-21-11-15-23(16-12-21)22-13-9-20(8-6-2)10-14-22/h20-23H,3-17H2,1-2H3
InChIKeyGMYIKTCVAZYLST-UHFFFAOYSA-N
MW432.59 g/mol
LogP8.56
Rot. Bonds11

About 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane

1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane (PubChem CID 144809460) has the molecular formula C25H40F4O and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane
PubChem CID144809460
Molecular FormulaC25H40F4O
Molecular Weight432.59 g/mol
Exact Mass432.30
IUPAC Name1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane
SMILESC=C(CCC)C(F)(F)C(F)(F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H40F4O/c1-5-7-18(3)24(26,27)25(28,29)19(4)30-17-21-11-15-23(16-12-21)22-13-9-20(8-6-2)10-14-22/h20-23H,3-17H2,1-2H3
InChIKeyGMYIKTCVAZYLST-UHFFFAOYSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772
1-(2,2-Difluoroethenyl)-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19842791
1-(2,2-Difluoroethenyl)-4-(4-octoxycyclohexyl)cyclohexane
CID 19842845
1-(2,2-Difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
CID 19842878
1-(2,2-Difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
CID 19842897
1-(2,2-Difluoroethenyl)-4-(4-nonoxycyclohexyl)cyclohexane
CID 19842902

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane (CID 144809460) is 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane is C=C(CCC)C(F)(F)C(F)(F)C(=C)OCC1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane?
The InChIKey is GMYIKTCVAZYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F4O/c1-5-7-18(3)24(26,27)25(28,29)19(4)30-17-21-11-15-23(16-12-21)22-13-9-20(8-6-2)10-14-22/h20-23H,3-17H2,1-2H3.
What are the key properties of 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane?
1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane has a molecular weight of 432.59 g/mol, XLogP of 8.56, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-[(3,3,4,4-tetrafluoro-5-methylideneoct-1-en-2-yl)oxymethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 144809460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).