3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane

C24H31F3O2 — CID 21459438

IUPAC3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
SMILESCC1COC2(CCC(C3CC=C(CCc4ccc(C(F)(F)F)cc4)CC3)CC2)O1
InChIInChI=1S/C24H31F3O2/c1-17-16-28-23(29-17)14-12-21(13-15-23)20-8-4-18(5-9-20)2-3-19-6-10-22(11-7-19)24(25,26)27/h4,6-7,10-11,17,20-21H,2-3,5,8-9,12-16H2,1H3
InChIKeyMIJGZSRWXPFZRQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.69
Rot. Bonds4

About 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane

3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 21459438) has the molecular formula C24H31F3O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID21459438
Molecular FormulaC24H31F3O2
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
SMILESCC1COC2(CCC(C3CC=C(CCc4ccc(C(F)(F)F)cc4)CC3)CC2)O1
InChIInChI=1S/C24H31F3O2/c1-17-16-28-23(29-17)14-12-21(13-15-23)20-8-4-18(5-9-20)2-3-19-6-10-22(11-7-19)24(25,26)27/h4,6-7,10-11,17,20-21H,2-3,5,8-9,12-16H2,1H3
InChIKeyMIJGZSRWXPFZRQ-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane (CID 21459438) is 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane is CC1COC2(CCC(C3CC=C(CCc4ccc(C(F)(F)F)cc4)CC3)CC2)O1.
What is the InChIKey of 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is MIJGZSRWXPFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O2/c1-17-16-28-23(29-17)14-12-21(13-15-23)20-8-4-18(5-9-20)2-3-19-6-10-22(11-7-19)24(25,26)27/h4,6-7,10-11,17,20-21H,2-3,5,8-9,12-16H2,1H3.
What are the key properties of 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 408.50 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 21459438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).