1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane

C13H19F3O — CID 123478391

IUPAC1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane
SMILESC=CC(OC1CCC(C(F)(F)F)CC1)=C(C)C
InChIInChI=1S/C13H19F3O/c1-4-12(9(2)3)17-11-7-5-10(6-8-11)13(14,15)16/h4,10-11H,1,5-8H2,2-3H3
InChIKeyDKGFFTBCLSLJAE-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.60
Rot. Bonds3

About 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane

1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane (PubChem CID 123478391) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane
PubChem CID123478391
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane
SMILESC=CC(OC1CCC(C(F)(F)F)CC1)=C(C)C
InChIInChI=1S/C13H19F3O/c1-4-12(9(2)3)17-11-7-5-10(6-8-11)13(14,15)16/h4,10-11H,1,5-8H2,2-3H3
InChIKeyDKGFFTBCLSLJAE-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-But-2-enoxy-2,3-difluoro-4-methylcyclohexane
CID 71099918
1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
CID 90059064
1-Methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane
CID 123559813
1-[(E)-but-2-enoxy]-2,3-difluoro-4-methylcyclohexane
CID 124170367
[(1Z,3E)-1,2-difluorohexa-1,3,5-trien-3-yl]oxymethylcyclohexane
CID 139472674
[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethylcyclohexane
CID 144382845
1-[(Z)-but-2-enoxy]-2,3-difluoro-4-methylcyclohexane
CID 157777488
1-Ethyl-4-hexa-1,3,5-trien-3-yloxycyclohexane
CID 123350690

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane (CID 123478391) is 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane is C=CC(OC1CCC(C(F)(F)F)CC1)=C(C)C.
What is the InChIKey of 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane?
The InChIKey is DKGFFTBCLSLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-4-12(9(2)3)17-11-7-5-10(6-8-11)13(14,15)16/h4,10-11H,1,5-8H2,2-3H3.
What are the key properties of 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane?
1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane has a molecular weight of 248.29 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 123478391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).