(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid

C19H26O5S — CID 18416888

IUPAC(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
SMILESCOc1ccc(S(=O)(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)O)cc1
InChIInChI=1S/C19H26O5S/c1-14(2)6-5-7-15(3)8-13-18(19(20)21)25(22,23)17-11-9-16(24-4)10-12-17/h6,8-12,18H,5,7,13H2,1-4H3,(H,20,21)/b15-8+
InChIKeyQFRKIYOEPHSNON-OVCLIPMQSA-N
MW366.48 g/mol
LogP4.00
Rot. Bonds9

About (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid

(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 18416888) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID18416888
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
SMILESCOc1ccc(S(=O)(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)O)cc1
InChIInChI=1S/C19H26O5S/c1-14(2)6-5-7-15(3)8-13-18(19(20)21)25(22,23)17-11-9-16(24-4)10-12-17/h6,8-12,18H,5,7,13H2,1-4H3,(H,20,21)/b15-8+
InChIKeyQFRKIYOEPHSNON-OVCLIPMQSA-N
XLogP4.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
(4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 10518482
1,2-dimethoxy-3,6-bis(methoxymethoxy)-4-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-4-(4-methoxyphenyl)sulfonyl-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-methylbenzene
CID 66561536
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
CID 162639468
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
N-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-N-(4-methoxyphenyl)aniline
CID 69302470
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid (CID 18416888) is (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid is COc1ccc(S(=O)(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)O)cc1.
What is the InChIKey of (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is QFRKIYOEPHSNON-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H26O5S/c1-14(2)6-5-7-15(3)8-13-18(19(20)21)25(22,23)17-11-9-16(24-4)10-12-17/h6,8-12,18H,5,7,13H2,1-4H3,(H,20,21)/b15-8+.
What are the key properties of (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid?
(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid has a molecular weight of 366.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 18416888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).