4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol

C11H9F15O2 — CID 175980030

IUPAC4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol
SMILESCC(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O2/c1-4(27)2-3-28-5(6(12,13)9(18,19)20,7(14,15)10(21,22)23)8(16,17)11(24,25)26/h4,27H,2-3H2,1H3
InChIKeyPIGBHIFOUFKKDM-UHFFFAOYSA-N
MW458.16 g/mol
LogP5.11
Rot. Bonds7

About 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol

4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol (PubChem CID 175980030) has the molecular formula C11H9F15O2 and a molecular weight of 458.16 g/mol. Its IUPAC name is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol.

Molecular Properties

Compound Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol
PubChem CID175980030
Molecular FormulaC11H9F15O2
Molecular Weight458.16 g/mol
Exact Mass458.04
IUPAC Name4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol
SMILESCC(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O2/c1-4(27)2-3-28-5(6(12,13)9(18,19)20,7(14,15)10(21,22)23)8(16,17)11(24,25)26/h4,27H,2-3H2,1H3
InChIKeyPIGBHIFOUFKKDM-UHFFFAOYSA-N
XLogP5.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.16
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol
CID 175979974
1,1,1,2,2,3,3,5,5,5-decafluoro-4-propoxy-4-(trifluoromethyl)pentane
CID 15006619
5-(3,3,3-trifluoropropoxy)pentan-2-ol
CID 82958309
pentadecane-2,5,8,11,14-pentol
CID 175190041
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propan-2-ol
CID 14693074
4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol
CID 175058110
ethane;hexane-2,5-diol
CID 143963822
4-(2-methoxyethoxy)butan-2-ol
CID 21045149
3,3,4,4,5,5,6,6-octafluorooctane-2,7-diol
CID 146550154
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,13,13,13-icosafluoro-11-(trifluoromethyl)tridecan-2-ol
CID 54278235
1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
CID 175008468

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol?
The IUPAC name of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol (CID 175980030) is 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol.
What is the SMILES notation for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol?
The canonical SMILES for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol is CC(O)CCOC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol?
The InChIKey is PIGBHIFOUFKKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F15O2/c1-4(27)2-3-28-5(6(12,13)9(18,19)20,7(14,15)10(21,22)23)8(16,17)11(24,25)26/h4,27H,2-3H2,1H3.
What are the key properties of 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol?
4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol has a molecular weight of 458.16 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxybutan-2-ol is sourced from PubChem (CID 175980030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).