1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C15H17F3O4 — CID 91704319

IUPAC1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OC(C)C(F)(F)F)c1
InChIInChI=1S/C15H17F3O4/c1-10-5-3-6-12(9-10)22-14(20)8-4-7-13(19)21-11(2)15(16,17)18/h3,5-6,9,11H,4,7-8H2,1-2H3
InChIKeyRGPIZBVYDPZCHZ-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.56
Rot. Bonds6

About 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91704319) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91704319
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OC(C)C(F)(F)F)c1
InChIInChI=1S/C15H17F3O4/c1-10-5-3-6-12(9-10)22-14(20)8-4-7-13(19)21-11(2)15(16,17)18/h3,5-6,9,11H,4,7-8H2,1-2H3
InChIKeyRGPIZBVYDPZCHZ-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91704319) is 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is Cc1cccc(OC(=O)CCCC(=O)OC(C)C(F)(F)F)c1.
What is the InChIKey of 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is RGPIZBVYDPZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-10-5-3-6-12(9-10)22-14(20)8-4-7-13(19)21-11(2)15(16,17)18/h3,5-6,9,11H,4,7-8H2,1-2H3.
What are the key properties of 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 318.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91704319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).