2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

C19H27F3O5 — CID 77143389

IUPAC2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCOC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1OCC(=O)O
InChIInChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24)
InChIKeySVIAWHBZYDPNBU-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.91
Rot. Bonds4

About 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (PubChem CID 77143389) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
PubChem CID77143389
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCOC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1OCC(=O)O
InChIInChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24)
InChIKeySVIAWHBZYDPNBU-UHFFFAOYSA-N
XLogP3.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 66563295
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 70856200
2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid;2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
CID 160706156
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 90873235
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 90960920
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 121257118
methane;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 157324275
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675
(2R,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 91391151
tert-butyl (7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-diene-4-carboxylate
CID 71236142
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 67992687
(1S,2R,14S)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 90960130

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (CID 77143389) is 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is COC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1OCC(=O)O.
What is the InChIKey of 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The InChIKey is SVIAWHBZYDPNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is sourced from PubChem (CID 77143389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).