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

C21H32O6 — CID 11090205

IUPAC10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C21H32O6/c1-15-17(19(24)21(26-4)20(25-3)18(15)23)13-11-9-7-5-6-8-10-12-14-27-16(2)22/h5-14H2,1-4H3
InChIKeySAAXJJSVGGARNN-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.03
Rot. Bonds13

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

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate (PubChem CID 11090205) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate.

Molecular Properties

Compound Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
PubChem CID11090205
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOC(C)=O)=C(C)C1=O
InChIInChI=1S/C21H32O6/c1-15-17(19(24)21(26-4)20(25-3)18(15)23)13-11-9-7-5-6-8-10-12-14-27-16(2)22/h5-14H2,1-4H3
InChIKeySAAXJJSVGGARNN-UHFFFAOYSA-N
XLogP4.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
tert-butyl 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonate;2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 161199791
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
2-methoxy-6-methyl-5-(9,9,10,10-tetradeuterio-10-hydroxydecyl)-3-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione
CID 72943536
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
CID 118438222
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
11-acetyloxyundecyl acetate
CID 87784419
2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
CID 170102485
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium
CID 174939606

Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate?
The IUPAC name of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate (CID 11090205) is 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate.
What is the SMILES notation for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate?
The canonical SMILES for 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate is COC1=C(OC)C(=O)C(CCCCCCCCCCOC(C)=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 acetate?
The InChIKey is SAAXJJSVGGARNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-15-17(19(24)21(26-4)20(25-3)18(15)23)13-11-9-7-5-6-8-10-12-14-27-16(2)22/h5-14H2,1-4H3.
What are the key properties of 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate?
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate has a molecular weight of 380.48 g/mol, XLogP of 4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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 acetate is sourced from PubChem (CID 11090205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).