(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane

C29H38O3S — CID 144627691

IUPAC(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane
SMILESC=CC(=C\C=C/C)/C(C)=C/C=C(\C)C(C)=O.CCc1cccc2ccccc12.CS(C)(=O)=O
InChIInChI=1S/C15H20O.C12H12.C2H6O2S/c1-6-8-9-15(7-2)13(4)11-10-12(3)14(5)16;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-5(2,3)4/h6-11H,2H2,1,3-5H3;3-9H,2H2,1H3;1-2H3/b8-6-,12-10+,13-11+,15-9+;;
InChIKeyNARNAMBHUBDHAB-RODIFWNGSA-N
MW466.69 g/mol
LogP7.22
Rot. Bonds6

About (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane

(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane (PubChem CID 144627691) has the molecular formula C29H38O3S and a molecular weight of 466.69 g/mol. Its IUPAC name is (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane.

Molecular Properties

Compound Name(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane
PubChem CID144627691
Molecular FormulaC29H38O3S
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Name(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane
SMILESC=CC(=C\C=C/C)/C(C)=C/C=C(\C)C(C)=O.CCc1cccc2ccccc12.CS(C)(=O)=O
InChIInChI=1S/C15H20O.C12H12.C2H6O2S/c1-6-8-9-15(7-2)13(4)11-10-12(3)14(5)16;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-5(2,3)4/h6-11H,2H2,1,3-5H3;3-9H,2H2,1H3;1-2H3/b8-6-,12-10+,13-11+,15-9+;;
InChIKeyNARNAMBHUBDHAB-RODIFWNGSA-N
XLogP7.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane?
The IUPAC name of (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane (CID 144627691) is (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane.
What is the SMILES notation for (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane?
The canonical SMILES for (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane is C=CC(=C\C=C/C)/C(C)=C/C=C(\C)C(C)=O.CCc1cccc2ccccc12.CS(C)(=O)=O.
What is the InChIKey of (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane?
The InChIKey is NARNAMBHUBDHAB-RODIFWNGSA-N. The full InChI is InChI=1S/C15H20O.C12H12.C2H6O2S/c1-6-8-9-15(7-2)13(4)11-10-12(3)14(5)16;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-5(2,3)4/h6-11H,2H2,1,3-5H3;3-9H,2H2,1H3;1-2H3/b8-6-,12-10+,13-11+,15-9+;;.
What are the key properties of (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane?
(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane has a molecular weight of 466.69 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane is sourced from PubChem (CID 144627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).