10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid

C19H34O14S2 — CID 88674075

IUPAC10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
SMILESCOc1c(O)c(C)c(CCCCCCCCCC(=O)O)c(O)c1OC.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C19H30O6.2H2O4S/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21;2*1-5(2,3)4/h22-23H,4-12H2,1-3H3,(H,20,21);2*(H2,1,2,3,4)
InChIKeyVPPQMBYHOALJDG-UHFFFAOYSA-N
MW550.60 g/mol
LogP2.87
Rot. Bonds12

About 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid

10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid (PubChem CID 88674075) has the molecular formula C19H34O14S2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid.

Molecular Properties

Compound Name10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
PubChem CID88674075
Molecular FormulaC19H34O14S2
Molecular Weight550.60 g/mol
Exact Mass550.14
IUPAC Name10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
SMILESCOc1c(O)c(C)c(CCCCCCCCCC(=O)O)c(O)c1OC.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C19H30O6.2H2O4S/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21;2*1-5(2,3)4/h22-23H,4-12H2,1-3H3,(H,20,21);2*(H2,1,2,3,4)
InChIKeyVPPQMBYHOALJDG-UHFFFAOYSA-N
XLogP2.87
TPSA245.42 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 52.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

11-(2-bromo-5-hydroxy-3,4-dimethoxy-6-methylphenyl)undecanoic acid;triphenylphosphane
CID 175538163
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
2-(5-diphenylphosphanylpentyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 172789908
4-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117488062
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
CID 159802411
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
2,3-dimethoxy-5-methyl-6-[(3S,7R)-3,7,11-trimethyldodecyl]benzene-1,4-diol
CID 166174537
2,3-dimethoxy-5-methyl-6-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol
CID 162639750
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846

Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid?
The IUPAC name of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid (CID 88674075) is 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid.
What is the SMILES notation for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid?
The canonical SMILES for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid is COc1c(O)c(C)c(CCCCCCCCCC(=O)O)c(O)c1OC.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid?
The InChIKey is VPPQMBYHOALJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6.2H2O4S/c1-13-14(17(23)19(25-3)18(24-2)16(13)22)11-9-7-5-4-6-8-10-12-15(20)21;2*1-5(2,3)4/h22-23H,4-12H2,1-3H3,(H,20,21);2*(H2,1,2,3,4).
What are the key properties of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid?
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid has a molecular weight of 550.60 g/mol, XLogP of 2.87, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid is sourced from PubChem (CID 88674075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).