methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate

C19H31F5O2 — CID 18544024

IUPACmethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H31F5O2/c1-3-4-5-6-7-10-13-16(17(25)26-2)14-11-8-9-12-15-18(20,21)19(22,23)24/h3,16H,1,4-15H2,2H3
InChIKeyUJACITYNRRUOAF-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.84
Rot. Bonds15

About methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate

methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate (PubChem CID 18544024) has the molecular formula C19H31F5O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate.

Molecular Properties

Compound Namemethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
PubChem CID18544024
Molecular FormulaC19H31F5O2
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namemethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H31F5O2/c1-3-4-5-6-7-10-13-16(17(25)26-2)14-11-8-9-12-15-18(20,21)19(22,23)24/h3,16H,1,4-15H2,2H3
InChIKeyUJACITYNRRUOAF-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate 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 methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The IUPAC name of methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate (CID 18544024) is methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate.
What is the SMILES notation for methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The canonical SMILES for methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate is C=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The InChIKey is UJACITYNRRUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F5O2/c1-3-4-5-6-7-10-13-16(17(25)26-2)14-11-8-9-12-15-18(20,21)19(22,23)24/h3,16H,1,4-15H2,2H3.
What are the key properties of methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate has a molecular weight of 386.45 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate is sourced from PubChem (CID 18544024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).