1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate

C17H21F5O4 — CID 91738734

IUPAC1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCOCC(C)OCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H21F5O4/c1-4-5-6-24-7-9(2)25-8-10(3)26-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h9-10H,4-8H2,1-3H3
InChIKeySJACYCMZHNAINQ-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.15
Rot. Bonds10

About 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate

1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91738734) has the molecular formula C17H21F5O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91738734
Molecular FormulaC17H21F5O4
Molecular Weight384.34 g/mol
Exact Mass384.14
IUPAC Name1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCOCC(C)OCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H21F5O4/c1-4-5-6-24-7-9(2)25-8-10(3)26-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h9-10H,4-8H2,1-3H3
InChIKeySJACYCMZHNAINQ-UHFFFAOYSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate (CID 91738734) is 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate is CCCCOCC(C)OCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is SJACYCMZHNAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O4/c1-4-5-6-24-7-9(2)25-8-10(3)26-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 384.34 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxypropan-2-yloxy)propan-2-yl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91738734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).