methyl 3-(10,10,10-trifluorodecoxy)propanoate

C14H25F3O3 — CID 151180668

IUPACmethyl 3-(10,10,10-trifluorodecoxy)propanoate
SMILESCOC(=O)CCOCCCCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O3/c1-19-13(18)9-12-20-11-8-6-4-2-3-5-7-10-14(15,16)17/h2-12H2,1H3
InChIKeyNEFMVKHJYLQBRF-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.25
Rot. Bonds12

About methyl 3-(10,10,10-trifluorodecoxy)propanoate

methyl 3-(10,10,10-trifluorodecoxy)propanoate (PubChem CID 151180668) has the molecular formula C14H25F3O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-(10,10,10-trifluorodecoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(10,10,10-trifluorodecoxy)propanoate
PubChem CID151180668
Molecular FormulaC14H25F3O3
Molecular Weight298.34 g/mol
Exact Mass298.18
IUPAC Namemethyl 3-(10,10,10-trifluorodecoxy)propanoate
SMILESCOC(=O)CCOCCCCCCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O3/c1-19-13(18)9-12-20-11-8-6-4-2-3-5-7-10-14(15,16)17/h2-12H2,1H3
InChIKeyNEFMVKHJYLQBRF-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
CID 139594409
3-(17,17,17-trifluoroheptadecoxy)propan-1-ol
CID 162744639
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
methyl 6-propoxyhexanoate
CID 68704998
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
methyl 4-heptoxybutanoate
CID 43378175
methyl 3-(2-cyclopropylethoxy)propanoate
CID 106199265
methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469998
methyl 2-(ethylamino)-2-methyl-6-(4,4,4-trifluorobutoxy)hexanoate
CID 82783283
methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate
CID 161390165
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575

Frequently Asked Questions

What is the IUPAC name of methyl 3-(10,10,10-trifluorodecoxy)propanoate?
The IUPAC name of methyl 3-(10,10,10-trifluorodecoxy)propanoate (CID 151180668) is methyl 3-(10,10,10-trifluorodecoxy)propanoate.
What is the SMILES notation for methyl 3-(10,10,10-trifluorodecoxy)propanoate?
The canonical SMILES for methyl 3-(10,10,10-trifluorodecoxy)propanoate is COC(=O)CCOCCCCCCCCCC(F)(F)F.
What is the InChIKey of methyl 3-(10,10,10-trifluorodecoxy)propanoate?
The InChIKey is NEFMVKHJYLQBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O3/c1-19-13(18)9-12-20-11-8-6-4-2-3-5-7-10-14(15,16)17/h2-12H2,1H3.
What are the key properties of methyl 3-(10,10,10-trifluorodecoxy)propanoate?
methyl 3-(10,10,10-trifluorodecoxy)propanoate has a molecular weight of 298.34 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(10,10,10-trifluorodecoxy)propanoate is sourced from PubChem (CID 151180668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).