1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C17H21F3O4 — CID 91734339

IUPAC1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCc1ccccc1OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-3-7-13-8-4-5-9-14(13)24-16(22)11-6-10-15(21)23-12(2)17(18,19)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyTYCVVWURQPREGP-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.21
Rot. Bonds8

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

1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734339) has the molecular formula C17H21F3O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734339
Molecular FormulaC17H21F3O4
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCc1ccccc1OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H21F3O4/c1-3-7-13-8-4-5-9-14(13)24-16(22)11-6-10-15(21)23-12(2)17(18,19)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyTYCVVWURQPREGP-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
(2-butylphenyl) heptanoate
CID 174752074
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471
bis(2-propylphenyl) carbonate
CID 66781525
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734339) is 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCc1ccccc1OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is TYCVVWURQPREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-3-7-13-8-4-5-9-14(13)24-16(22)11-6-10-15(21)23-12(2)17(18,19)20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 346.34 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).