4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol

C14H19F5O2 — CID 21018026

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol
SMILESCC(C)C(O)(C1CC2C=CC1C2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C14H19F5O2/c1-7(2)12(21,10-6-8-3-4-9(10)5-8)13(15,16)11(20)14(17,18)19/h3-4,7-11,20-21H,5-6H2,1-2H3
InChIKeyCZMIDUVNUCWMOJ-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.14
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol

4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol (PubChem CID 21018026) has the molecular formula C14H19F5O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol
PubChem CID21018026
Molecular FormulaC14H19F5O2
Molecular Weight314.29 g/mol
Exact Mass314.13
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol
SMILESCC(C)C(O)(C1CC2C=CC1C2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C14H19F5O2/c1-7(2)12(21,10-6-8-3-4-9(10)5-8)13(15,16)11(20)14(17,18)19/h3-4,7-11,20-21H,5-6H2,1-2H3
InChIKeyCZMIDUVNUCWMOJ-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol (CID 21018026) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol is CC(C)C(O)(C1CC2C=CC1C2)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol?
The InChIKey is CZMIDUVNUCWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O2/c1-7(2)12(21,10-6-8-3-4-9(10)5-8)13(15,16)11(20)14(17,18)19/h3-4,7-11,20-21H,5-6H2,1-2H3.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol?
4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol has a molecular weight of 314.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-5-methylhexane-2,4-diol is sourced from PubChem (CID 21018026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).