methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate

C18H29F5O2 — CID 18544025

IUPACmethyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate
SMILESC=CCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C18H29F5O2/c1-3-4-5-6-9-12-15(16(24)25-2)13-10-7-8-11-14-17(19,20)18(21,22)23/h3,15H,1,4-14H2,2H3
InChIKeyYZVZDHOADWGVFO-UHFFFAOYSA-N
MW372.42 g/mol
LogP6.45
Rot. Bonds14

About methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate

methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate (PubChem CID 18544025) has the molecular formula C18H29F5O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate.

Molecular Properties

Compound Namemethyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate
PubChem CID18544025
Molecular FormulaC18H29F5O2
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Namemethyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate
SMILESC=CCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C18H29F5O2/c1-3-4-5-6-9-12-15(16(24)25-2)13-10-7-8-11-14-17(19,20)18(21,22)23/h3,15H,1,4-14H2,2H3
InChIKeyYZVZDHOADWGVFO-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 56.45
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 methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate?
The IUPAC name of methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate (CID 18544025) is methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate.
What is the SMILES notation for methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate?
The canonical SMILES for methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate is C=CCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate?
The InChIKey is YZVZDHOADWGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O2/c1-3-4-5-6-9-12-15(16(24)25-2)13-10-7-8-11-14-17(19,20)18(21,22)23/h3,15H,1,4-14H2,2H3.
What are the key properties of methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate?
methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate has a molecular weight of 372.42 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9,10,10,10-pentafluoro-2-hept-6-enyldecanoate is sourced from PubChem (CID 18544025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).