3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid

C22H29F3O4 — CID 162613196

IUPAC3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC1(C(F)(F)F)CC(OCC2=C(C3CCCC3)COCC2)=CC=C1CCC(=O)O
InChIInChI=1S/C22H29F3O4/c1-21(22(23,24)25)12-18(8-6-17(21)7-9-20(26)27)29-13-16-10-11-28-14-19(16)15-4-2-3-5-15/h6,8,15H,2-5,7,9-14H2,1H3,(H,26,27)
InChIKeyDVDUOHAKDKVIND-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.56
Rot. Bonds7

About 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid

3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 162613196) has the molecular formula C22H29F3O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID162613196
Molecular FormulaC22H29F3O4
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC1(C(F)(F)F)CC(OCC2=C(C3CCCC3)COCC2)=CC=C1CCC(=O)O
InChIInChI=1S/C22H29F3O4/c1-21(22(23,24)25)12-18(8-6-17(21)7-9-20(26)27)29-13-16-10-11-28-14-19(16)15-4-2-3-5-15/h6,8,15H,2-5,7,9-14H2,1H3,(H,26,27)
InChIKeyDVDUOHAKDKVIND-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid (CID 162613196) is 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid is CC1(C(F)(F)F)CC(OCC2=C(C3CCCC3)COCC2)=CC=C1CCC(=O)O.
What is the InChIKey of 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is DVDUOHAKDKVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O4/c1-21(22(23,24)25)12-18(8-6-17(21)7-9-20(26)27)29-13-16-10-11-28-14-19(16)15-4-2-3-5-15/h6,8,15H,2-5,7,9-14H2,1H3,(H,26,27).
What are the key properties of 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 162613196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).