[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol

C21H39F3O2 — CID 151081731

IUPAC[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol
SMILESCC(C)(C)CCCCCCCCCOC1(C(F)(F)F)CCCC(CO)C1
InChIInChI=1S/C21H39F3O2/c1-19(2,3)13-9-7-5-4-6-8-10-15-26-20(21(22,23)24)14-11-12-18(16-20)17-25/h18,25H,4-17H2,1-3H3
InChIKeyMKGRCPFDIIJTSB-UHFFFAOYSA-N
MW380.54 g/mol
LogP6.65
Rot. Bonds11

About [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol

[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol (PubChem CID 151081731) has the molecular formula C21H39F3O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol
PubChem CID151081731
Molecular FormulaC21H39F3O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol
SMILESCC(C)(C)CCCCCCCCCOC1(C(F)(F)F)CCCC(CO)C1
InChIInChI=1S/C21H39F3O2/c1-19(2,3)13-9-7-5-4-6-8-10-15-26-20(21(22,23)24)14-11-12-18(16-20)17-25/h18,25H,4-17H2,1-3H3
InChIKeyMKGRCPFDIIJTSB-UHFFFAOYSA-N
XLogP6.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol?
The IUPAC name of [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol (CID 151081731) is [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol.
What is the SMILES notation for [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol?
The canonical SMILES for [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol is CC(C)(C)CCCCCCCCCOC1(C(F)(F)F)CCCC(CO)C1.
What is the InChIKey of [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol?
The InChIKey is MKGRCPFDIIJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3O2/c1-19(2,3)13-9-7-5-4-6-8-10-15-26-20(21(22,23)24)14-11-12-18(16-20)17-25/h18,25H,4-17H2,1-3H3.
What are the key properties of [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol?
[3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol has a molecular weight of 380.54 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10,10-dimethylundecoxy)-3-(trifluoromethyl)cyclohexyl]methanol is sourced from PubChem (CID 151081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).