3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one

C38H67F3N3O3+ — CID 159957345

IUPAC3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.CC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+]
InChIInChI=1S/2C8H15NO.2C8H16.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11)/p+1
InChIKeyOCWPEWOFDKHLGC-UHFFFAOYSA-O
MW670.97 g/mol
LogP10.43
Rot. Bonds10

About 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one

3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 159957345) has the molecular formula C38H67F3N3O3+ and a molecular weight of 670.97 g/mol. Its IUPAC name is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID159957345
Molecular FormulaC38H67F3N3O3+
Molecular Weight670.97 g/mol
Exact Mass670.51
IUPAC Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.CC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+]
InChIInChI=1S/2C8H15NO.2C8H16.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11)/p+1
InChIKeyOCWPEWOFDKHLGC-UHFFFAOYSA-O
XLogP10.43
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one (CID 159957345) is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one is CC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.CC=C(C)CC(C)C.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+].
What is the InChIKey of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is OCWPEWOFDKHLGC-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H15NO.2C8H16.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11)/p+1.
What are the key properties of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 670.97 g/mol, XLogP of 10.43, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;hydron;4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 159957345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).