2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one

C30H51F3NO2P2S+ — CID 160691478

IUPAC2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC=C(C)CC(C)C.CC=CC(C)=CC(C)=O.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[3H][P+](P)=S
InChIInChI=1S/C8H12O.2C8H16.C6H4F3NO.H2P2S/c1-4-5-7(2)6-8(3)9;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;1-2-3/h4-6H,1-3H3;6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H2/p+1/i/hT
InChIKeyPKCTYXXDFYMHAE-MNYXATJNSA-O
MW610.76 g/mol
LogP10.41
Rot. Bonds6

About 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one

2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 160691478) has the molecular formula C30H51F3NO2P2S+ and a molecular weight of 610.76 g/mol. Its IUPAC name is 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID160691478
Molecular FormulaC30H51F3NO2P2S+
Molecular Weight610.76 g/mol
Exact Mass610.31
IUPAC Name2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC=C(C)CC(C)C.CC=CC(C)=CC(C)=O.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[3H][P+](P)=S
InChIInChI=1S/C8H12O.2C8H16.C6H4F3NO.H2P2S/c1-4-5-7(2)6-8(3)9;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;1-2-3/h4-6H,1-3H3;6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H2/p+1/i/hT
InChIKeyPKCTYXXDFYMHAE-MNYXATJNSA-O
XLogP10.41
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one (CID 160691478) is 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one is CC=C(C)CC(C)C.CC=CC(C)=CC(C)=O.CCC(C)=CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[3H][P+](P)=S.
What is the InChIKey of 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is PKCTYXXDFYMHAE-MNYXATJNSA-O. The full InChI is InChI=1S/C8H12O.2C8H16.C6H4F3NO.H2P2S/c1-4-5-7(2)6-8(3)9;2*1-5-8(4)6-7(2)3;7-6(8,9)4-1-2-10-5(11)3-4;1-2-3/h4-6H,1-3H3;6-7H,5H2,1-4H3;5,7H,6H2,1-4H3;1-3H,(H,10,11);1H2/p+1/i/hT.
What are the key properties of 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one?
2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 610.76 g/mol, XLogP of 10.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhex-3-ene;3,5-dimethylhex-2-ene;4-methylhepta-3,5-dien-2-one;phosphanyl-sulfanylidene-tritiophosphanium;4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 160691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).