1-fluoro-4-(tributoxymethyl)dodecane

C25H51FO3 — CID 151137961

IUPAC1-fluoro-4-(tributoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C25H51FO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h24H,5-23H2,1-4H3
InChIKeyMVPBLJWEDHPTMY-UHFFFAOYSA-N
MW418.68 g/mol
LogP8.21
Rot. Bonds23

About 1-fluoro-4-(tributoxymethyl)dodecane

1-fluoro-4-(tributoxymethyl)dodecane (PubChem CID 151137961) has the molecular formula C25H51FO3 and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-fluoro-4-(tributoxymethyl)dodecane.

Molecular Properties

Compound Name1-fluoro-4-(tributoxymethyl)dodecane
PubChem CID151137961
Molecular FormulaC25H51FO3
Molecular Weight418.68 g/mol
Exact Mass418.38
IUPAC Name1-fluoro-4-(tributoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C25H51FO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h24H,5-23H2,1-4H3
InChIKeyMVPBLJWEDHPTMY-UHFFFAOYSA-N
XLogP8.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-4-(tributoxymethyl)dodecane?
The IUPAC name of 1-fluoro-4-(tributoxymethyl)dodecane (CID 151137961) is 1-fluoro-4-(tributoxymethyl)dodecane.
What is the SMILES notation for 1-fluoro-4-(tributoxymethyl)dodecane?
The canonical SMILES for 1-fluoro-4-(tributoxymethyl)dodecane is CCCCCCCCC(CCCF)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1-fluoro-4-(tributoxymethyl)dodecane?
The InChIKey is MVPBLJWEDHPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO3/c1-5-9-13-14-15-16-18-24(19-17-20-26)25(27-21-10-6-2,28-22-11-7-3)29-23-12-8-4/h24H,5-23H2,1-4H3.
What are the key properties of 1-fluoro-4-(tributoxymethyl)dodecane?
1-fluoro-4-(tributoxymethyl)dodecane has a molecular weight of 418.68 g/mol, XLogP of 8.21, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(tributoxymethyl)dodecane is sourced from PubChem (CID 151137961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).