1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol

C12H17F9O3 — CID 142737821

IUPAC1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
SMILESCCCCOCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O3/c1-2-3-4-23-5-8(22)6-24-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeyOCPCJZYDQLANKL-UHFFFAOYSA-N
MW380.25 g/mol
LogP3.65
Rot. Bonds11

About 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol

1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol (PubChem CID 142737821) has the molecular formula C12H17F9O3 and a molecular weight of 380.25 g/mol. Its IUPAC name is 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
PubChem CID142737821
Molecular FormulaC12H17F9O3
Molecular Weight380.25 g/mol
Exact Mass380.10
IUPAC Name1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
SMILESCCCCOCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O3/c1-2-3-4-23-5-8(22)6-24-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeyOCPCJZYDQLANKL-UHFFFAOYSA-N
XLogP3.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737839
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4,4-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)decan-2-ol
CID 172565177
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propan-2-ol
CID 14693074
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-propoxypropoxy]nonane
CID 129013089
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126609134
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
CID 95757053
4,4,5,5,6,6,7,7,7-nonafluoro-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 175898176

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol?
The IUPAC name of 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol (CID 142737821) is 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol is CCCCOCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol?
The InChIKey is OCPCJZYDQLANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9O3/c1-2-3-4-23-5-8(22)6-24-7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3.
What are the key properties of 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol?
1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol has a molecular weight of 380.25 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol is sourced from PubChem (CID 142737821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).