6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H21F7O2 — CID 549803

IUPAC6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-4-9(5-2)7-8-10(6-3)23-11(22)12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyHAYDXOPAVPDORO-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.36
Rot. Bonds9

About 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 549803) has the molecular formula C14H21F7O2 and a molecular weight of 354.31 g/mol. Its IUPAC name is 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID549803
Molecular FormulaC14H21F7O2
Molecular Weight354.31 g/mol
Exact Mass354.14
IUPAC Name6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-4-9(5-2)7-8-10(6-3)23-11(22)12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyHAYDXOPAVPDORO-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Octyl heptafluorobutanoate
CID 6428479
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethylhexanoate
CID 146606383
3-Methyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid ethyl ester
CID 15751753
8r-Methyl-2r-decyl propanoate
CID 11241659
2-Ethylcyclohexanol, heptafluorobutyrate
CID 557056
Pentadecafluorooctanoic acid, 2-methylpent-3-yl ester
CID 91691356
2-Decanol, heptafluorobutyrate
CID 91694719
Pentadecafluorooctanoic acid, 4-methyl-2-pentyl ester
CID 91694728
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
CID 53235971
8-Methyl-2-decyl propanoate
CID 11806434
(2s,8r)-8-Methyl-2-decyl propanoate
CID 12799347
Menthol, heptafluorobutanoate
CID 91748765

Frequently Asked Questions

What is the IUPAC name of 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 549803) is 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HAYDXOPAVPDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2/c1-4-9(5-2)7-8-10(6-3)23-11(22)12(15,16)13(17,18)14(19,20)21/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 354.31 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyloctan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 549803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).