(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one

C20H27F3O2 — CID 145218748

IUPAC(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one
SMILESC/C=C\COC/C=C\C=C/C(C)(C(=O)CC(/C=C\C)=C/C)C(F)(F)F
InChIInChI=1S/C20H27F3O2/c1-5-8-14-25-15-11-9-10-13-19(4,20(21,22)23)18(24)16-17(7-3)12-6-2/h5-13H,14-16H2,1-4H3/b8-5-,11-9-,12-6-,13-10-,17-7+
InChIKeyONRFFAFEKDHCJD-PMRWRLEQSA-N
MW356.43 g/mol
LogP5.74
Rot. Bonds10

About (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one

(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one (PubChem CID 145218748) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one.

Molecular Properties

Compound Name(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one
PubChem CID145218748
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one
SMILESC/C=C\COC/C=C\C=C/C(C)(C(=O)CC(/C=C\C)=C/C)C(F)(F)F
InChIInChI=1S/C20H27F3O2/c1-5-8-14-25-15-11-9-10-13-19(4,20(21,22)23)18(24)16-17(7-3)12-6-2/h5-13H,14-16H2,1-4H3/b8-5-,11-9-,12-6-,13-10-,17-7+
InChIKeyONRFFAFEKDHCJD-PMRWRLEQSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.74
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one?
The IUPAC name of (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one (CID 145218748) is (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one.
What is the SMILES notation for (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one?
The canonical SMILES for (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one is C/C=C\COC/C=C\C=C/C(C)(C(=O)CC(/C=C\C)=C/C)C(F)(F)F.
What is the InChIKey of (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one?
The InChIKey is ONRFFAFEKDHCJD-PMRWRLEQSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-5-8-14-25-15-11-9-10-13-19(4,20(21,22)23)18(24)16-17(7-3)12-6-2/h5-13H,14-16H2,1-4H3/b8-5-,11-9-,12-6-,13-10-,17-7+.
What are the key properties of (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one?
(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one has a molecular weight of 356.43 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one is sourced from PubChem (CID 145218748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).