1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane

C15H21F3O — CID 90059064

IUPAC1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
SMILESC=C/C(OC1CCC(C(F)(F)F)CC1)=C(C)/C=C\C
InChIInChI=1S/C15H21F3O/c1-4-6-11(3)14(5-2)19-13-9-7-12(8-10-13)15(16,17)18/h4-6,12-13H,2,7-10H2,1,3H3/b6-4-,14-11-
InChIKeyPPMTVCGEPBKKEB-HHJZQNEQSA-N
MW274.33 g/mol
LogP5.16
Rot. Bonds4

About 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane

1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane (PubChem CID 90059064) has the molecular formula C15H21F3O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
PubChem CID90059064
Molecular FormulaC15H21F3O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
SMILESC=C/C(OC1CCC(C(F)(F)F)CC1)=C(C)/C=C\C
InChIInChI=1S/C15H21F3O/c1-4-6-11(3)14(5-2)19-13-9-7-12(8-10-13)15(16,17)18/h4-6,12-13H,2,7-10H2,1,3H3/b6-4-,14-11-
InChIKeyPPMTVCGEPBKKEB-HHJZQNEQSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.33
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane (CID 90059064) is 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane is C=C/C(OC1CCC(C(F)(F)F)CC1)=C(C)/C=C\C.
What is the InChIKey of 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane?
The InChIKey is PPMTVCGEPBKKEB-HHJZQNEQSA-N. The full InChI is InChI=1S/C15H21F3O/c1-4-6-11(3)14(5-2)19-13-9-7-12(8-10-13)15(16,17)18/h4-6,12-13H,2,7-10H2,1,3H3/b6-4-,14-11-.
What are the key properties of 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane?
1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane has a molecular weight of 274.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 90059064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).