ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate

C19H31F5O2 — CID 18546286

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

About ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate

ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate (PubChem CID 18546286) has the molecular formula C19H31F5O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate.

Molecular Properties

Compound Nameethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate
PubChem CID18546286
Molecular FormulaC19H31F5O2
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Nameethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H31F5O2/c1-3-5-6-7-8-10-13-16(17(25)26-4-2)14-11-9-12-15-18(20,21)19(22,23)24/h3,16H,1,4-15H2,2H3
InChIKeyMQOQTVFNIZUNLH-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate?
The IUPAC name of ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate (CID 18546286) is ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate.
What is the SMILES notation for ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate?
The canonical SMILES for ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate is C=CCCCCCCC(CCCCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate?
The InChIKey is MQOQTVFNIZUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F5O2/c1-3-5-6-7-8-10-13-16(17(25)26-4-2)14-11-9-12-15-18(20,21)19(22,23)24/h3,16H,1,4-15H2,2H3.
What are the key properties of ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate?
ethyl 2-(6,6,7,7,7-pentafluoroheptyl)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 ethyl 2-(6,6,7,7,7-pentafluoroheptyl)dec-9-enoate is sourced from PubChem (CID 18546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).