dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C16H25F7O2 — CID 534407

IUPACdodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2/c1-3-5-6-7-8-9-10-11-12(4-2)25-13(24)14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3
InChIKeyYFPWSTCRHYMUMM-UHFFFAOYSA-N
MW382.36 g/mol
LogP6.28
Rot. Bonds12

About dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 534407) has the molecular formula C16H25F7O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID534407
Molecular FormulaC16H25F7O2
Molecular Weight382.36 g/mol
Exact Mass382.17
IUPAC Namedodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2/c1-3-5-6-7-8-9-10-11-12(4-2)25-13(24)14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3
InChIKeyYFPWSTCRHYMUMM-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 534407) is dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YFPWSTCRHYMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2/c1-3-5-6-7-8-9-10-11-12(4-2)25-13(24)14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3.
What are the key properties of dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 382.36 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 534407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).