3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid

C24H34O3S — CID 68789854

IUPAC3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
SMILESCOCc1cccc(C(=O)O)c1SCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H34O3S/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-28-23-21(17-27-5)13-8-14-22(23)24(25)26/h8-9,11,13-15H,6-7,10,12,16-17H2,1-5H3,(H,25,26)
InChIKeyYDJPQKBRJXGDQT-UHFFFAOYSA-N
MW402.60 g/mol
LogP7.04
Rot. Bonds12

About 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid

3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid (PubChem CID 68789854) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
PubChem CID68789854
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Name3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
SMILESCOCc1cccc(C(=O)O)c1SCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H34O3S/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-28-23-21(17-27-5)13-8-14-22(23)24(25)26/h8-9,11,13-15H,6-7,10,12,16-17H2,1-5H3,(H,25,26)
InChIKeyYDJPQKBRJXGDQT-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
3-(3-methylbut-2-enyl)-2-(2-trimethylsilylethylsulfanyl)benzoic acid
CID 6421168
1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
CID 89054178
3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 141359673
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
CID 123684102
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The IUPAC name of 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid (CID 68789854) is 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The canonical SMILES for 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid is COCc1cccc(C(=O)O)c1SCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The InChIKey is YDJPQKBRJXGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3S/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-28-23-21(17-27-5)13-8-14-22(23)24(25)26/h8-9,11,13-15H,6-7,10,12,16-17H2,1-5H3,(H,25,26).
What are the key properties of 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid has a molecular weight of 402.60 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid is sourced from PubChem (CID 68789854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).