2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol

C20H29F5O4 — CID 150222123

IUPAC2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol
SMILESCCCCCCCCC(CCCCOc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-10-13(20(26,27)28)11-8-9-12-29-19-17(24)15(22)14(21)16(23)18(19)25/h13,26-28H,2-12H2,1H3
InChIKeyFTSASTAYZBEGQA-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.93
Rot. Bonds14

About 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol

2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol (PubChem CID 150222123) has the molecular formula C20H29F5O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol
PubChem CID150222123
Molecular FormulaC20H29F5O4
Molecular Weight428.44 g/mol
Exact Mass428.20
IUPAC Name2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol
SMILESCCCCCCCCC(CCCCOc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-10-13(20(26,27)28)11-8-9-12-29-19-17(24)15(22)14(21)16(23)18(19)25/h13,26-28H,2-12H2,1H3
InChIKeyFTSASTAYZBEGQA-UHFFFAOYSA-N
XLogP4.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.93
H-Bond Donors ≤ 53
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol?
The IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol (CID 150222123) is 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol.
What is the SMILES notation for 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol?
The canonical SMILES for 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol is CCCCCCCCC(CCCCOc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O.
What is the InChIKey of 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol?
The InChIKey is FTSASTAYZBEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-10-13(20(26,27)28)11-8-9-12-29-19-17(24)15(22)14(21)16(23)18(19)25/h13,26-28H,2-12H2,1H3.
What are the key properties of 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol?
2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol has a molecular weight of 428.44 g/mol, XLogP of 4.93, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6-pentafluorophenoxy)butyl]decane-1,1,1-triol is sourced from PubChem (CID 150222123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).