4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate

C15H17F3O4 — CID 91719011

IUPAC4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C15H17F3O4/c1-9(2)7-21-14(19)3-4-15(20)22-8-10-5-12(17)13(18)6-11(10)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYHYKXSBUUXQMPP-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.13
Rot. Bonds7

About 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate

4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate (PubChem CID 91719011) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
PubChem CID91719011
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C15H17F3O4/c1-9(2)7-21-14(19)3-4-15(20)22-8-10-5-12(17)13(18)6-11(10)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYHYKXSBUUXQMPP-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
CID 167520753
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate (CID 91719011) is 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate is CC(C)COC(=O)CCC(=O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The InChIKey is YHYKXSBUUXQMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-9(2)7-21-14(19)3-4-15(20)22-8-10-5-12(17)13(18)6-11(10)16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate has a molecular weight of 318.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate is sourced from PubChem (CID 91719011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).