1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol

C19H27F5O4 — CID 151050361

IUPAC1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC
InChIInChI=1S/C19H27F5O4/c1-4-5-6-7-8-9-10-12(19(25,26-2)27-3)11-28-18-16(23)14(21)13(20)15(22)17(18)24/h12,25H,4-11H2,1-3H3
InChIKeyMDZMFHRAPKFATH-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.07
Rot. Bonds13

About 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol

1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol (PubChem CID 151050361) has the molecular formula C19H27F5O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
PubChem CID151050361
Molecular FormulaC19H27F5O4
Molecular Weight414.41 g/mol
Exact Mass414.18
IUPAC Name1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC
InChIInChI=1S/C19H27F5O4/c1-4-5-6-7-8-9-10-12(19(25,26-2)27-3)11-28-18-16(23)14(21)13(20)15(22)17(18)24/h12,25H,4-11H2,1-3H3
InChIKeyMDZMFHRAPKFATH-UHFFFAOYSA-N
XLogP5.07
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
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 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The IUPAC name of 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol (CID 151050361) is 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol.
What is the SMILES notation for 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The canonical SMILES for 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol is CCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC.
What is the InChIKey of 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The InChIKey is MDZMFHRAPKFATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O4/c1-4-5-6-7-8-9-10-12(19(25,26-2)27-3)11-28-18-16(23)14(21)13(20)15(22)17(18)24/h12,25H,4-11H2,1-3H3.
What are the key properties of 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol has a molecular weight of 414.41 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol is sourced from PubChem (CID 151050361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).