2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane

C22H43FO2 — CID 118002486

IUPAC2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane
SMILESCCCCCCCCCC(CC)C1(OCCCCCCCF)OC1C
InChIInChI=1S/C22H43FO2/c1-4-6-7-8-9-11-14-17-21(5-2)22(20(3)25-22)24-19-16-13-10-12-15-18-23/h20-21H,4-19H2,1-3H3
InChIKeyQJTGZGNUMJHODI-UHFFFAOYSA-N
MW358.58 g/mol
LogP7.20
Rot. Bonds18

About 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane

2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane (PubChem CID 118002486) has the molecular formula C22H43FO2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane.

Molecular Properties

Compound Name2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane
PubChem CID118002486
Molecular FormulaC22H43FO2
Molecular Weight358.58 g/mol
Exact Mass358.32
IUPAC Name2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane
SMILESCCCCCCCCCC(CC)C1(OCCCCCCCF)OC1C
InChIInChI=1S/C22H43FO2/c1-4-6-7-8-9-11-14-17-21(5-2)22(20(3)25-22)24-19-16-13-10-12-15-18-23/h20-21H,4-19H2,1-3H3
InChIKeyQJTGZGNUMJHODI-UHFFFAOYSA-N
XLogP7.20
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane?
The IUPAC name of 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane (CID 118002486) is 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane.
What is the SMILES notation for 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane?
The canonical SMILES for 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane is CCCCCCCCCC(CC)C1(OCCCCCCCF)OC1C.
What is the InChIKey of 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane?
The InChIKey is QJTGZGNUMJHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43FO2/c1-4-6-7-8-9-11-14-17-21(5-2)22(20(3)25-22)24-19-16-13-10-12-15-18-23/h20-21H,4-19H2,1-3H3.
What are the key properties of 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane?
2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane has a molecular weight of 358.58 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-3-yl-2-(7-fluoroheptoxy)-3-methyloxirane is sourced from PubChem (CID 118002486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).