ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate

C13H20F3NO4 — CID 138976928

IUPACethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate
SMILESCCOC(=O)C(CCCCCC(=O)C(F)(F)F)NC(C)=O
InChIInChI=1S/C13H20F3NO4/c1-3-21-12(20)10(17-9(2)18)7-5-4-6-8-11(19)13(14,15)16/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWJOGLVUITDSGQP-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.14
Rot. Bonds9

About ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate

ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate (PubChem CID 138976928) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate
PubChem CID138976928
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate
SMILESCCOC(=O)C(CCCCCC(=O)C(F)(F)F)NC(C)=O
InChIInChI=1S/C13H20F3NO4/c1-3-21-12(20)10(17-9(2)18)7-5-4-6-8-11(19)13(14,15)16/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyWJOGLVUITDSGQP-UHFFFAOYSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Siolipin A
CID 139584800
Hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 169491569
N-[(3S)-2-Oxooxolane-3beta-yl]-2,2-difluoro-3-oxododecanamide
CID 9862453
L-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705
ethyl N2,N6-bis(trifluoroacetyl)lysinate
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CID 6429509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate?
The IUPAC name of ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate (CID 138976928) is ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate.
What is the SMILES notation for ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate?
The canonical SMILES for ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate is CCOC(=O)C(CCCCCC(=O)C(F)(F)F)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate?
The InChIKey is WJOGLVUITDSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-3-21-12(20)10(17-9(2)18)7-5-4-6-8-11(19)13(14,15)16/h10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate?
ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate has a molecular weight of 311.30 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate is sourced from PubChem (CID 138976928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).