12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid

C21H24O6 — CID 13385982

IUPAC12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCC#CCCCC#CC(=O)O)=C(C)C1=O
InChIInChI=1S/C21H24O6/c1-15-16(19(25)21(27-3)20(26-2)18(15)24)13-11-9-7-5-4-6-8-10-12-14-17(22)23/h6-11,13H2,1-3H3,(H,22,23)
InChIKeyFSBBBDDVKCERKL-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.78
Rot. Bonds8

About 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid

12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid (PubChem CID 13385982) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid.

Molecular Properties

Compound Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
PubChem CID13385982
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid
SMILESCOC1=C(OC)C(=O)C(CCCCC#CCCCC#CC(=O)O)=C(C)C1=O
InChIInChI=1S/C21H24O6/c1-15-16(19(25)21(27-3)20(26-2)18(15)24)13-11-9-7-5-4-6-8-10-12-14-17(22)23/h6-11,13H2,1-3H3,(H,22,23)
InChIKeyFSBBBDDVKCERKL-UHFFFAOYSA-N
XLogP2.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione
CID 102436490
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
CID 58726785
2-methoxy-6-methyl-5-(9,9,10,10-tetradeuterio-10-hydroxydecyl)-3-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione
CID 72943536
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
CID 14822010
2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 73388402
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
CID 90097577
2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 143006766

Frequently Asked Questions

What is the IUPAC name of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid?
The IUPAC name of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid (CID 13385982) is 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid.
What is the SMILES notation for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid?
The canonical SMILES for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid is COC1=C(OC)C(=O)C(CCCCC#CCCCC#CC(=O)O)=C(C)C1=O.
What is the InChIKey of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid?
The InChIKey is FSBBBDDVKCERKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-15-16(19(25)21(27-3)20(26-2)18(15)24)13-11-9-7-5-4-6-8-10-12-14-17(22)23/h6-11,13H2,1-3H3,(H,22,23).
What are the key properties of 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid?
12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,7-diynoic acid is sourced from PubChem (CID 13385982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).