(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7O2 — CID 557056

IUPAC(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O2/c1-2-7-5-3-4-6-8(7)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3
InChIKeyQUGSZKGFYRCIMJ-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.33
Rot. Bonds4

About (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 557056) has the molecular formula C12H15F7O2 and a molecular weight of 324.24 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID557056
Molecular FormulaC12H15F7O2
Molecular Weight324.24 g/mol
Exact Mass324.10
IUPAC Name(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O2/c1-2-7-5-3-4-6-8(7)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3
InChIKeyQUGSZKGFYRCIMJ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.33
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

1-Cyclohexylethyl butyrate
CID 94608
Cyclohexane-1-carboxylic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 102201973
Pentadecafluorooctanoic acid, 2-methylpent-3-yl ester
CID 91691356
Pentadecafluorooctanoic acid, cyclohexylmethyl ester
CID 91692552
Pentadecafluorooctanoic acid, 4-methyl-2-pentyl ester
CID 91694728
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2-ethylcyclohexyl ester
CID 91736473
3-Ethyl-6-heptafluorobutyryloxyoctane
CID 549803
[(1S)-1-cyclohexylethyl] butanoate
CID 11446946
Menthol, heptafluorobutanoate
CID 91748765
Heptafluorobutyric acid, cyclohexylmethyl ester
CID 543254
1-Methyl-2-heptafluorobutyryloxycyclohexane
CID 543964

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 557056) is (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CCC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is QUGSZKGFYRCIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O2/c1-2-7-5-3-4-6-8(7)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 557056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).