5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate

C20H27F3O4 — CID 150281459

IUPAC5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate
SMILESCCCCCCCC(CCC(=O)Oc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c1-2-3-4-5-7-10-16(19(25)26-15-20(21,22)23)13-14-18(24)27-17-11-8-6-9-12-17/h6,8-9,11-12,16H,2-5,7,10,13-15H2,1H3
InChIKeyGFRFMKGFQRVOOC-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.45
Rot. Bonds12

About 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate

5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate (PubChem CID 150281459) has the molecular formula C20H27F3O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate.

Molecular Properties

Compound Name5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate
PubChem CID150281459
Molecular FormulaC20H27F3O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate
SMILESCCCCCCCC(CCC(=O)Oc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c1-2-3-4-5-7-10-16(19(25)26-15-20(21,22)23)13-14-18(24)27-17-11-8-6-9-12-17/h6,8-9,11-12,16H,2-5,7,10,13-15H2,1H3
InChIKeyGFRFMKGFQRVOOC-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-hexyldodecanoate
CID 130176668
phenyl 2-ethyloctanoate
CID 54211656
phenyl 5-(2-aminopropan-2-yl)pentadecanoate;hydrobromide
CID 173463379
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl dopentacontanoate
CID 139682818
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
phenyl butanoate;bis(2-sulfanyldecanoic acid)
CID 174299945

Frequently Asked Questions

What is the IUPAC name of 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate?
The IUPAC name of 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate (CID 150281459) is 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate.
What is the SMILES notation for 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate?
The canonical SMILES for 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate is CCCCCCCC(CCC(=O)Oc1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate?
The InChIKey is GFRFMKGFQRVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4/c1-2-3-4-5-7-10-16(19(25)26-15-20(21,22)23)13-14-18(24)27-17-11-8-6-9-12-17/h6,8-9,11-12,16H,2-5,7,10,13-15H2,1H3.
What are the key properties of 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate?
5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate has a molecular weight of 388.43 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-phenyl 1-O-(2,2,2-trifluoroethyl) 2-heptylpentanedioate is sourced from PubChem (CID 150281459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).