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

C29H54F2O2 — CID 19992613

IUPAC4,4-difluoro-3-octoxyhenicos-1-en-5-one
SMILESC=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C29H54F2O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27(32)29(30,31)28(6-3)33-26-24-22-12-10-8-5-2/h6,28H,3-5,7-26H2,1-2H3
InChIKeyQRCRBZYTKBGYAM-UHFFFAOYSA-N
MW472.75 g/mol
LogP9.99
Rot. Bonds26

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

4,4-difluoro-3-octoxyhenicos-1-en-5-one (PubChem CID 19992613) has the molecular formula C29H54F2O2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 4,4-difluoro-3-octoxyhenicos-1-en-5-one.

Molecular Properties

Compound Name4,4-difluoro-3-octoxyhenicos-1-en-5-one
PubChem CID19992613
Molecular FormulaC29H54F2O2
Molecular Weight472.75 g/mol
Exact Mass472.41
IUPAC Name4,4-difluoro-3-octoxyhenicos-1-en-5-one
SMILESC=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C29H54F2O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27(32)29(30,31)28(6-3)33-26-24-22-12-10-8-5-2/h6,28H,3-5,7-26H2,1-2H3
InChIKeyQRCRBZYTKBGYAM-UHFFFAOYSA-N
XLogP9.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 59.99
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-octoxyhenicos-1-en-5-one?
The IUPAC name of 4,4-difluoro-3-octoxyhenicos-1-en-5-one (CID 19992613) is 4,4-difluoro-3-octoxyhenicos-1-en-5-one.
What is the SMILES notation for 4,4-difluoro-3-octoxyhenicos-1-en-5-one?
The canonical SMILES for 4,4-difluoro-3-octoxyhenicos-1-en-5-one is C=CC(OCCCCCCCC)C(F)(F)C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 4,4-difluoro-3-octoxyhenicos-1-en-5-one?
The InChIKey is QRCRBZYTKBGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54F2O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27(32)29(30,31)28(6-3)33-26-24-22-12-10-8-5-2/h6,28H,3-5,7-26H2,1-2H3.
What are the key properties of 4,4-difluoro-3-octoxyhenicos-1-en-5-one?
4,4-difluoro-3-octoxyhenicos-1-en-5-one has a molecular weight of 472.75 g/mol, XLogP of 9.99, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-octoxyhenicos-1-en-5-one is sourced from PubChem (CID 19992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).