10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate

C19H30O8S — CID 11327556

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOS(=O)(=O)O)=C(C)C1=O
InChIInChI=1S/C19H30O8S/c1-14-15(17(21)19(26-3)18(25-2)16(14)20)12-10-8-6-4-5-7-9-11-13-27-28(22,23)24/h4-13H2,1-3H3,(H,22,23,24)
InChIKeyDTQUGHKSJDPRPK-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.29
Rot. Bonds14

About 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate (PubChem CID 11327556) has the molecular formula C19H30O8S and a molecular weight of 418.51 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate
PubChem CID11327556
Molecular FormulaC19H30O8S
Molecular Weight418.51 g/mol
Exact Mass418.17
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOS(=O)(=O)O)=C(C)C1=O
InChIInChI=1S/C19H30O8S/c1-14-15(17(21)19(26-3)18(25-2)16(14)20)12-10-8-6-4-5-7-9-11-13-27-28(22,23)24/h4-13H2,1-3H3,(H,22,23,24)
InChIKeyDTQUGHKSJDPRPK-UHFFFAOYSA-N
XLogP3.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate (CID 11327556) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate is COC1=C(OC)C(=O)C(CCCCCCCCCCOS(=O)(=O)O)=C(C)C1=O.
What is the InChIKey of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate?
The InChIKey is DTQUGHKSJDPRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8S/c1-14-15(17(21)19(26-3)18(25-2)16(14)20)12-10-8-6-4-5-7-9-11-13-27-28(22,23)24/h4-13H2,1-3H3,(H,22,23,24).
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate has a molecular weight of 418.51 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl hydrogen sulfate is sourced from PubChem (CID 11327556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).