(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate

C18H29F5O2 — CID 122663937

IUPAC(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CCC(F)(F)CC(F)(F)F)CC1CCCC1
InChIInChI=1S/C18H29F5O2/c1-4-16(2,3)15(24)25-14(11-13-7-5-6-8-13)9-10-17(19,20)12-18(21,22)23/h13-14H,4-12H2,1-3H3
InChIKeyOOIIMPFNCWISGL-UHFFFAOYSA-N
MW372.42 g/mol
LogP6.28
Rot. Bonds9

About (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate

(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate (PubChem CID 122663937) has the molecular formula C18H29F5O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate
PubChem CID122663937
Molecular FormulaC18H29F5O2
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Name(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CCC(F)(F)CC(F)(F)F)CC1CCCC1
InChIInChI=1S/C18H29F5O2/c1-4-16(2,3)15(24)25-14(11-13-7-5-6-8-13)9-10-17(19,20)12-18(21,22)23/h13-14H,4-12H2,1-3H3
InChIKeyOOIIMPFNCWISGL-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
CID 67949280
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
N-(cyclopentylmethyl)-N-hydroxy-2,2-dimethylbutanamide
CID 131997480
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
(1-cyclohexyl-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) 2-methylbutanoate
CID 155323524
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
3-amino-1-cyclopentyl-5,5-dimethylheptan-4-one
CID 142227816
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
(2-cyclohexyl-3,3,5,5,5-pentafluoro-4-hydroxypentyl) 2,2-dimethylbutanoate
CID 59126283
[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 118100465

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate (CID 122663937) is (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CCC(F)(F)CC(F)(F)F)CC1CCCC1.
What is the InChIKey of (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is OOIIMPFNCWISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O2/c1-4-16(2,3)15(24)25-14(11-13-7-5-6-8-13)9-10-17(19,20)12-18(21,22)23/h13-14H,4-12H2,1-3H3.
What are the key properties of (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate?
(1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 372.42 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-5,5,7,7,7-pentafluoroheptan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 122663937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).