methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate

C16H20O3S — CID 102094986

IUPACmethyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C/S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O3S/c1-14-9-11-15(12-10-14)20(18)13-7-5-3-4-6-8-16(17)19-2/h6-13H,3-5H2,1-2H3/b8-6+,13-7+
InChIKeyQBBGGTVWVDHLRT-NQSFVOBFSA-N
MW292.40 g/mol
LogP3.52
Rot. Bonds7

About methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate

methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate (PubChem CID 102094986) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
PubChem CID102094986
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Namemethyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
SMILESCOC(=O)/C=C/CCC/C=C/S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O3S/c1-14-9-11-15(12-10-14)20(18)13-7-5-3-4-6-8-16(17)19-2/h6-13H,3-5H2,1-2H3/b8-6+,13-7+
InChIKeyQBBGGTVWVDHLRT-NQSFVOBFSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749
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methyl (E)-3-(benzenesulfinyl)prop-2-enoate
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methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
CID 11118430
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
CID 53305982
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
CID 106436088
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775

Frequently Asked Questions

What is the IUPAC name of methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate?
The IUPAC name of methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate (CID 102094986) is methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate?
The canonical SMILES for methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate is COC(=O)/C=C/CCC/C=C/S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate?
The InChIKey is QBBGGTVWVDHLRT-NQSFVOBFSA-N. The full InChI is InChI=1S/C16H20O3S/c1-14-9-11-15(12-10-14)20(18)13-7-5-3-4-6-8-16(17)19-2/h6-13H,3-5H2,1-2H3/b8-6+,13-7+.
What are the key properties of methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate?
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate has a molecular weight of 292.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate is sourced from PubChem (CID 102094986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).