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

C16H25F7O2 — CID 549998

IUPAC6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2/c1-4-7-8-11(5-2)9-10-12(6-3)25-13(24)14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyYZUSIFIAMWHTMA-UHFFFAOYSA-N
MW382.36 g/mol
LogP6.14
Rot. Bonds11

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

6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 549998) has the molecular formula C16H25F7O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID549998
Molecular FormulaC16H25F7O2
Molecular Weight382.36 g/mol
Exact Mass382.17
IUPAC Name6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2/c1-4-7-8-11(5-2)9-10-12(6-3)25-13(24)14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyYZUSIFIAMWHTMA-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 56.14
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-Heptafluorobutyroxydodecane
CID 534407
3-Heptafluorobutyroxytetradecane
CID 534409
2-Heptafluorobutyroxytridecane
CID 536307
4-Heptafluorobutyroxytetradecane
CID 543573
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
Pentadecafluorooctanoic acid, 2-ethylhexyl ester
CID 91693073
2-Decanol, heptafluorobutyrate
CID 91694719

Frequently Asked Questions

What is the IUPAC name of 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 549998) is 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCC(CC)CCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YZUSIFIAMWHTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2/c1-4-7-8-11(5-2)9-10-12(6-3)25-13(24)14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3.
What are the key properties of 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 382.36 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyldecan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 549998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).