1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane

C19H27F3O — CID 18657552

IUPAC1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,15-18H,2,7-14H2,1H3/b5-3+
InChIKeyIPIXMWMPXFUWOQ-HWKANZROSA-N
MW328.42 g/mol
LogP5.86
Rot. Bonds3

About 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane

1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane (PubChem CID 18657552) has the molecular formula C19H27F3O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
PubChem CID18657552
Molecular FormulaC19H27F3O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
SMILESCCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,15-18H,2,7-14H2,1H3/b5-3+
InChIKeyIPIXMWMPXFUWOQ-HWKANZROSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane (CID 18657552) is 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane is CCC1CCC(/C=C/C#CC2CCC(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
The InChIKey is IPIXMWMPXFUWOQ-HWKANZROSA-N. The full InChI is InChI=1S/C19H27F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,15-18H,2,7-14H2,1H3/b5-3+.
What are the key properties of 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane?
1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane has a molecular weight of 328.42 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane is sourced from PubChem (CID 18657552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).