3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate

C17H13F17O2 — CID 175549130

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC=CCC1
InChIInChI=1S/C17H13F17O2/c18-10(19,6-7-36-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-2,8H,3-7H2
InChIKeyGCGVBPHWIJCFNM-UHFFFAOYSA-N
MW572.26 g/mol
LogP7.29
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate (PubChem CID 175549130) has the molecular formula C17H13F17O2 and a molecular weight of 572.26 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate
PubChem CID175549130
Molecular FormulaC17H13F17O2
Molecular Weight572.26 g/mol
Exact Mass572.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC=CCC1
InChIInChI=1S/C17H13F17O2/c18-10(19,6-7-36-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-2,8H,3-7H2
InChIKeyGCGVBPHWIJCFNM-UHFFFAOYSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate 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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate (CID 175549130) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC=CCC1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate?
The InChIKey is GCGVBPHWIJCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F17O2/c18-10(19,6-7-36-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-2,8H,3-7H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate has a molecular weight of 572.26 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 175549130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).