(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal

C9H11F3O — CID 155160328

IUPAC(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal
SMILESC=C(/C=C\C[C@@H](C)C=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3,5-7H,2,4H2,1H3/b5-3-/t7-/m1/s1
InChIKeyIHHJJNHWYWAYRL-YSCPKTQFSA-N
MW192.18 g/mol
LogP2.89
Rot. Bonds4

About (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal

(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal (PubChem CID 155160328) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal.

Molecular Properties

Compound Name(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal
PubChem CID155160328
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal
SMILESC=C(/C=C\C[C@@H](C)C=O)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3,5-7H,2,4H2,1H3/b5-3-/t7-/m1/s1
InChIKeyIHHJJNHWYWAYRL-YSCPKTQFSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal?
The IUPAC name of (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal (CID 155160328) is (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal.
What is the SMILES notation for (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal?
The canonical SMILES for (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal is C=C(/C=C\C[C@@H](C)C=O)C(F)(F)F.
What is the InChIKey of (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal?
The InChIKey is IHHJJNHWYWAYRL-YSCPKTQFSA-N. The full InChI is InChI=1S/C9H11F3O/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3,5-7H,2,4H2,1H3/b5-3-/t7-/m1/s1.
What are the key properties of (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal?
(2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal has a molecular weight of 192.18 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z)-2-methyl-6-(trifluoromethyl)hepta-4,6-dienal is sourced from PubChem (CID 155160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).