4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate

C18H23F5O3 — CID 145107450

IUPAC4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F5O3/c1-3-4-5-6-7-8-12(24)26-11(2)9-10-25-18-16(22)14(20)13(19)15(21)17(18)23/h11H,3-10H2,1-2H3
InChIKeyHNFBJFIFYCCSEM-UHFFFAOYSA-N
MW382.37 g/mol
LogP5.44
Rot. Bonds11

About 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate

4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate (PubChem CID 145107450) has the molecular formula C18H23F5O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate
PubChem CID145107450
Molecular FormulaC18H23F5O3
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Name4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F5O3/c1-3-4-5-6-7-8-12(24)26-11(2)9-10-25-18-16(22)14(20)13(19)15(21)17(18)23/h11H,3-10H2,1-2H3
InChIKeyHNFBJFIFYCCSEM-UHFFFAOYSA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
octatriacontan-2-yl dodecanoate
CID 174214599
CID 165051980
CID 165051980
4-hydroxybutan-2-yl octadecanoate
CID 71324433
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
5-hydroxyhexan-2-yl decanoate
CID 170848666

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate (CID 145107450) is 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate is CCCCCCCC(=O)OC(C)CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate?
The InChIKey is HNFBJFIFYCCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O3/c1-3-4-5-6-7-8-12(24)26-11(2)9-10-25-18-16(22)14(20)13(19)15(21)17(18)23/h11H,3-10H2,1-2H3.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate?
4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate has a molecular weight of 382.37 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate is sourced from PubChem (CID 145107450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).