methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate

C17H22O3S — CID 11426749

IUPACmethyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
SMILESCOC(=O)/C=C\CC(C)(C)/C=C/[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O3S/c1-14-7-9-15(10-8-14)21(19)13-12-17(2,3)11-5-6-16(18)20-4/h5-10,12-13H,11H2,1-4H3/b6-5-,13-12+/t21-/m1/s1
InChIKeyIUGGUTSHACVGIR-CMMJYFHCSA-N
MW306.43 g/mol
LogP3.76
Rot. Bonds6

About methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate

methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate (PubChem CID 11426749) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
PubChem CID11426749
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Namemethyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
SMILESCOC(=O)/C=C\CC(C)(C)/C=C/[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O3S/c1-14-7-9-15(10-8-14)21(19)13-12-17(2,3)11-5-6-16(18)20-4/h5-10,12-13H,11H2,1-4H3/b6-5-,13-12+/t21-/m1/s1
InChIKeyIUGGUTSHACVGIR-CMMJYFHCSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate?
The IUPAC name of methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate (CID 11426749) is methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate?
The canonical SMILES for methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate is COC(=O)/C=C\CC(C)(C)/C=C/[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate?
The InChIKey is IUGGUTSHACVGIR-CMMJYFHCSA-N. The full InChI is InChI=1S/C17H22O3S/c1-14-7-9-15(10-8-14)21(19)13-12-17(2,3)11-5-6-16(18)20-4/h5-10,12-13H,11H2,1-4H3/b6-5-,13-12+/t21-/m1/s1.
What are the key properties of methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate?
methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate has a molecular weight of 306.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate is sourced from PubChem (CID 11426749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).