methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate

C20H30O5 — CID 44514015

IUPACmethyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate
SMILESCOC(=O)C(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H30O5/c1-12(19(23)25-6)8-7-10-20(5,24)11-9-16-15(4)17(21)13(2)14(3)18(16)22/h12,24H,7-11H2,1-6H3
InChIKeyKZZJIEHIKZJMSF-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.30
Rot. Bonds8

About methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate

methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate (PubChem CID 44514015) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate
PubChem CID44514015
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate
SMILESCOC(=O)C(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H30O5/c1-12(19(23)25-6)8-7-10-20(5,24)11-9-16-15(4)17(21)13(2)14(3)18(16)22/h12,24H,7-11H2,1-6H3
InChIKeyKZZJIEHIKZJMSF-UHFFFAOYSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate?
The IUPAC name of methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate (CID 44514015) is methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate.
What is the SMILES notation for methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate?
The canonical SMILES for methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate is COC(=O)C(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate?
The InChIKey is KZZJIEHIKZJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(19(23)25-6)8-7-10-20(5,24)11-9-16-15(4)17(21)13(2)14(3)18(16)22/h12,24H,7-11H2,1-6H3.
What are the key properties of methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate?
methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate has a molecular weight of 350.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2,6-dimethyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoate is sourced from PubChem (CID 44514015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).