1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol

C21H36F3NO2 — CID 174009665

IUPAC1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol
SMILESC=C[C@H](/C=C\[C@](C)(CC)C(F)(F)F)C1CCNCC(CC(O)COC)CC1
InChIInChI=1S/C21H36F3NO2/c1-5-17(9-11-20(3,6-2)21(22,23)24)18-8-7-16(14-25-12-10-18)13-19(26)15-27-4/h5,9,11,16-19,25-26H,1,6-8,10,12-15H2,2-4H3/b11-9-/t16?,17-,18?,19?,20+/m1/s1
InChIKeyXXIOGLYMMADPMF-DOOHZZATSA-N
MW391.52 g/mol
LogP4.73
Rot. Bonds9

About 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol

1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol (PubChem CID 174009665) has the molecular formula C21H36F3NO2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol
PubChem CID174009665
Molecular FormulaC21H36F3NO2
Molecular Weight391.52 g/mol
Exact Mass391.27
IUPAC Name1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol
SMILESC=C[C@H](/C=C\[C@](C)(CC)C(F)(F)F)C1CCNCC(CC(O)COC)CC1
InChIInChI=1S/C21H36F3NO2/c1-5-17(9-11-20(3,6-2)21(22,23)24)18-8-7-16(14-25-12-10-18)13-19(26)15-27-4/h5,9,11,16-19,25-26H,1,6-8,10,12-15H2,2-4H3/b11-9-/t16?,17-,18?,19?,20+/m1/s1
InChIKeyXXIOGLYMMADPMF-DOOHZZATSA-N
XLogP4.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol?
The IUPAC name of 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol (CID 174009665) is 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol is C=C[C@H](/C=C\[C@](C)(CC)C(F)(F)F)C1CCNCC(CC(O)COC)CC1.
What is the InChIKey of 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol?
The InChIKey is XXIOGLYMMADPMF-DOOHZZATSA-N. The full InChI is InChI=1S/C21H36F3NO2/c1-5-17(9-11-20(3,6-2)21(22,23)24)18-8-7-16(14-25-12-10-18)13-19(26)15-27-4/h5,9,11,16-19,25-26H,1,6-8,10,12-15H2,2-4H3/b11-9-/t16?,17-,18?,19?,20+/m1/s1.
What are the key properties of 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol?
1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol has a molecular weight of 391.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[6-[(3S,4Z,6S)-6-methyl-6-(trifluoromethyl)octa-1,4-dien-3-yl]azocan-3-yl]propan-2-ol is sourced from PubChem (CID 174009665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).