10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate

C14H21F3O3 — CID 157118577

IUPAC10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCCCC(=O)CC)OC(=O)C(F)(F)F
InChIInChI=1S/C14H21F3O3/c1-3-11(18)9-7-5-6-8-10-12(4-2)20-13(19)14(15,16)17/h4,12H,2-3,5-10H2,1H3
InChIKeyAHRNWGLNSFCMRP-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.97
Rot. Bonds10

About 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate

10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate (PubChem CID 157118577) has the molecular formula C14H21F3O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate
PubChem CID157118577
Molecular FormulaC14H21F3O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCCCC(=O)CC)OC(=O)C(F)(F)F
InChIInChI=1S/C14H21F3O3/c1-3-11(18)9-7-5-6-8-10-12(4-2)20-13(19)14(15,16)17/h4,12H,2-3,5-10H2,1H3
InChIKeyAHRNWGLNSFCMRP-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate (CID 157118577) is 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate is C=CC(CCCCCCC(=O)CC)OC(=O)C(F)(F)F.
What is the InChIKey of 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate?
The InChIKey is AHRNWGLNSFCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O3/c1-3-11(18)9-7-5-6-8-10-12(4-2)20-13(19)14(15,16)17/h4,12H,2-3,5-10H2,1H3.
What are the key properties of 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate?
10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate has a molecular weight of 294.31 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxododec-1-en-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 157118577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).