2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol

C16H17F13O — CID 150123252

IUPAC2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol
SMILESCCCCCC1=CCCC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13O/c1-2-3-4-6-9-7-5-8-10(9,30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7,30H,2-6,8H2,1H3
InChIKeyDZRMRXCXMNDVIJ-UHFFFAOYSA-N
MW472.29 g/mol
LogP6.76
Rot. Bonds9

About 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol

2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol (PubChem CID 150123252) has the molecular formula C16H17F13O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol
PubChem CID150123252
Molecular FormulaC16H17F13O
Molecular Weight472.29 g/mol
Exact Mass472.11
IUPAC Name2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol
SMILESCCCCCC1=CCCC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13O/c1-2-3-4-6-9-7-5-8-10(9,30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7,30H,2-6,8H2,1H3
InChIKeyDZRMRXCXMNDVIJ-UHFFFAOYSA-N
XLogP6.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol?
The IUPAC name of 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol (CID 150123252) is 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol.
What is the SMILES notation for 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol?
The canonical SMILES for 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol is CCCCCC1=CCCC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol?
The InChIKey is DZRMRXCXMNDVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13O/c1-2-3-4-6-9-7-5-8-10(9,30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7,30H,2-6,8H2,1H3.
What are the key properties of 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol?
2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol has a molecular weight of 472.29 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 150123252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).