hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate

C25H36F6O2 — CID 91737688

IUPAChexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C25H36F6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)33-23(32)21-18-19(24(26,27)28)16-17-22(21)25(29,30)31/h16-18,20H,3-15H2,1-2H3
InChIKeyOMNOLIPBWRMFFP-UHFFFAOYSA-N
MW482.55 g/mol
LogP9.36
Rot. Bonds15

About hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate

hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737688) has the molecular formula C25H36F6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namehexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737688
Molecular FormulaC25H36F6O2
Molecular Weight482.55 g/mol
Exact Mass482.26
IUPAC Namehexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C25H36F6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)33-23(32)21-18-19(24(26,27)28)16-17-22(21)25(29,30)31/h16-18,20H,3-15H2,1-2H3
InChIKeyOMNOLIPBWRMFFP-UHFFFAOYSA-N
XLogP9.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butylphthalide
CID 61361
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Di(2-ethylhexyl) phthalate
CID 8343
Trioctyl trimellitate
CID 18725
Diisononyl phthalate
CID 590836
Dinonyl phthalate
CID 6787
Diundecyl phthalate
CID 19283
Diisooctyl phthalate
CID 33934
Octyl decyl phthalate
CID 8380
Didecyl phthalate
CID 6788
Diheptyl phthalate
CID 19284

Frequently Asked Questions

What is the IUPAC name of hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate (CID 91737688) is hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate is CCCCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is OMNOLIPBWRMFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(4-2)33-23(32)21-18-19(24(26,27)28)16-17-22(21)25(29,30)31/h16-18,20H,3-15H2,1-2H3.
What are the key properties of hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 482.55 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-3-yl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).