4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol

C19H31F3O3 — CID 170049760

IUPAC4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
SMILESCC1=CC(OCCCCCCCCCCCO)CC(C(F)(F)F)=C1O
InChIInChI=1S/C19H31F3O3/c1-15-13-16(14-17(18(15)24)19(20,21)22)25-12-10-8-6-4-2-3-5-7-9-11-23/h13,16,23-24H,2-12,14H2,1H3
InChIKeyJGAIALOPMJQHRB-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.60
Rot. Bonds12

About 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol

4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol (PubChem CID 170049760) has the molecular formula C19H31F3O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
PubChem CID170049760
Molecular FormulaC19H31F3O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
SMILESCC1=CC(OCCCCCCCCCCCO)CC(C(F)(F)F)=C1O
InChIInChI=1S/C19H31F3O3/c1-15-13-16(14-17(18(15)24)19(20,21)22)25-12-10-8-6-4-2-3-5-7-9-11-23/h13,16,23-24H,2-12,14H2,1H3
InChIKeyJGAIALOPMJQHRB-UHFFFAOYSA-N
XLogP5.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol (CID 170049760) is 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol is CC1=CC(OCCCCCCCCCCCO)CC(C(F)(F)F)=C1O.
What is the InChIKey of 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
The InChIKey is JGAIALOPMJQHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O3/c1-15-13-16(14-17(18(15)24)19(20,21)22)25-12-10-8-6-4-2-3-5-7-9-11-23/h13,16,23-24H,2-12,14H2,1H3.
What are the key properties of 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol?
4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol has a molecular weight of 364.45 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-hydroxyundecoxy)-6-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 170049760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).