acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one

C14H19F3O2 — CID 142172533

IUPACacetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one
SMILESC#C.CC(=O)CC/C(C)=C/C/C=C\COC(F)(F)F
InChIInChI=1S/C12H17F3O2.C2H2/c1-10(7-8-11(2)16)6-4-3-5-9-17-12(13,14)15;1-2/h3,5-6H,4,7-9H2,1-2H3;1-2H/b5-3-,10-6+;
InChIKeyPKDWRGZAGHALAU-IULRTABXSA-N
MW276.30 g/mol
LogP4.03
Rot. Bonds7

About acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one

acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one (PubChem CID 142172533) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one.

Molecular Properties

Compound Nameacetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one
PubChem CID142172533
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameacetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one
SMILESC#C.CC(=O)CC/C(C)=C/C/C=C\COC(F)(F)F
InChIInChI=1S/C12H17F3O2.C2H2/c1-10(7-8-11(2)16)6-4-3-5-9-17-12(13,14)15;1-2/h3,5-6H,4,7-9H2,1-2H3;1-2H/b5-3-,10-6+;
InChIKeyPKDWRGZAGHALAU-IULRTABXSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one?
The IUPAC name of acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one (CID 142172533) is acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one.
What is the SMILES notation for acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one?
The canonical SMILES for acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one is C#C.CC(=O)CC/C(C)=C/C/C=C\COC(F)(F)F.
What is the InChIKey of acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one?
The InChIKey is PKDWRGZAGHALAU-IULRTABXSA-N. The full InChI is InChI=1S/C12H17F3O2.C2H2/c1-10(7-8-11(2)16)6-4-3-5-9-17-12(13,14)15;1-2/h3,5-6H,4,7-9H2,1-2H3;1-2H/b5-3-,10-6+;.
What are the key properties of acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one?
acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one has a molecular weight of 276.30 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one is sourced from PubChem (CID 142172533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).