4,4-difluoro-3-octoxydodec-1-en-5-one

C20H36F2O2 — CID 19992605

IUPAC4,4-difluoro-3-octoxydodec-1-en-5-one
SMILESC=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCC
InChIInChI=1S/C20H36F2O2/c1-4-7-9-11-13-15-17-24-19(6-3)20(21,22)18(23)16-14-12-10-8-5-2/h6,19H,3-5,7-17H2,1-2H3
InChIKeyGSFRDPFSFXNCSL-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.48
Rot. Bonds17

About 4,4-difluoro-3-octoxydodec-1-en-5-one

4,4-difluoro-3-octoxydodec-1-en-5-one (PubChem CID 19992605) has the molecular formula C20H36F2O2 and a molecular weight of 346.50 g/mol. Its IUPAC name is 4,4-difluoro-3-octoxydodec-1-en-5-one.

Molecular Properties

Compound Name4,4-difluoro-3-octoxydodec-1-en-5-one
PubChem CID19992605
Molecular FormulaC20H36F2O2
Molecular Weight346.50 g/mol
Exact Mass346.27
IUPAC Name4,4-difluoro-3-octoxydodec-1-en-5-one
SMILESC=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCC
InChIInChI=1S/C20H36F2O2/c1-4-7-9-11-13-15-17-24-19(6-3)20(21,22)18(23)16-14-12-10-8-5-2/h6,19H,3-5,7-17H2,1-2H3
InChIKeyGSFRDPFSFXNCSL-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-octoxydodec-1-en-5-one?
The IUPAC name of 4,4-difluoro-3-octoxydodec-1-en-5-one (CID 19992605) is 4,4-difluoro-3-octoxydodec-1-en-5-one.
What is the SMILES notation for 4,4-difluoro-3-octoxydodec-1-en-5-one?
The canonical SMILES for 4,4-difluoro-3-octoxydodec-1-en-5-one is C=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCC.
What is the InChIKey of 4,4-difluoro-3-octoxydodec-1-en-5-one?
The InChIKey is GSFRDPFSFXNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2O2/c1-4-7-9-11-13-15-17-24-19(6-3)20(21,22)18(23)16-14-12-10-8-5-2/h6,19H,3-5,7-17H2,1-2H3.
What are the key properties of 4,4-difluoro-3-octoxydodec-1-en-5-one?
4,4-difluoro-3-octoxydodec-1-en-5-one has a molecular weight of 346.50 g/mol, XLogP of 6.48, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-octoxydodec-1-en-5-one is sourced from PubChem (CID 19992605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).