2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H20F6O2 — CID 58455766

IUPAC2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCCCCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O2/c16-14(17,18)13(22,15(19,20)21)9-23-6-2-1-3-11-7-10-4-5-12(11)8-10/h4-5,10-12,22H,1-3,6-9H2
InChIKeyYDUDOWIKYPSXMQ-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58455766) has the molecular formula C15H20F6O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58455766
Molecular FormulaC15H20F6O2
Molecular Weight346.31 g/mol
Exact Mass346.14
IUPAC Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCCCCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O2/c16-14(17,18)13(22,15(19,20)21)9-23-6-2-1-3-11-7-10-4-5-12(11)8-10/h4-5,10-12,22H,1-3,6-9H2
InChIKeyYDUDOWIKYPSXMQ-UHFFFAOYSA-N
XLogP4.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Bicyclo[2.2.1]hept-5-en-2-yl)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)-2-propanol
CID 18679147
5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873005
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
CID 21018009
2-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
CID 21018014
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylpentane-2,4-diol
CID 21018022
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol
CID 21018026
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluorohexane-2,4-diol
CID 21018027
5-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylpentane-2,4-diol
CID 21018034
6-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluorohexane-2,4-diol
CID 21018039
6-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylhexane-2,4-diol
CID 21018040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58455766) is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(COCCCCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is YDUDOWIKYPSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O2/c16-14(17,18)13(22,15(19,20)21)9-23-6-2-1-3-11-7-10-4-5-12(11)8-10/h4-5,10-12,22H,1-3,6-9H2.
What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 346.31 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58455766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).