1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol

C14H27F3O4 — CID 129118345

IUPAC1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol
SMILESCC(C)(C)CCCOCC(O)COC(O)CCC(F)(F)F
InChIInChI=1S/C14H27F3O4/c1-13(2,3)6-4-8-20-9-11(18)10-21-12(19)5-7-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3
InChIKeyNKZOKNRSFOABAN-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.87
Rot. Bonds10

About 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol

1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol (PubChem CID 129118345) has the molecular formula C14H27F3O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol
PubChem CID129118345
Molecular FormulaC14H27F3O4
Molecular Weight316.36 g/mol
Exact Mass316.19
IUPAC Name1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol
SMILESCC(C)(C)CCCOCC(O)COC(O)CCC(F)(F)F
InChIInChI=1S/C14H27F3O4/c1-13(2,3)6-4-8-20-9-11(18)10-21-12(19)5-7-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3
InChIKeyNKZOKNRSFOABAN-UHFFFAOYSA-N
XLogP2.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol (CID 129118345) is 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol is CC(C)(C)CCCOCC(O)COC(O)CCC(F)(F)F.
What is the InChIKey of 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol?
The InChIKey is NKZOKNRSFOABAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O4/c1-13(2,3)6-4-8-20-9-11(18)10-21-12(19)5-7-14(15,16)17/h11-12,18-19H,4-10H2,1-3H3.
What are the key properties of 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol?
1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol has a molecular weight of 316.36 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethylpentoxy)-2-hydroxypropoxy]-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 129118345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).